Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions

Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\ga...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	de Macedo, Luiz Guilherme Machado [verfasserIn] de Castro Vieira, Yasmin Celen de Oliveira, Rhuiago Mendes Gargano, Ricardo

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2023

Schlagwörter:	Molecular iodine anion (I ) Relativistic effects Excited states 4-component calculations MRCISD calculations Extended rydberg function Breit interaction

Anmerkung:	© The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.

Übergeordnetes Werk:	Enthalten in: Journal of molecular modeling - Berlin : Springer, 1995, 29(2023), 7 vom: 13. Juni
Übergeordnetes Werk:	volume:29 ; year:2023 ; number:7 ; day:13 ; month:06

Links:	Volltext

DOI / URN:	10.1007/s00894-023-05564-x

Katalog-ID:	SPR051882485

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100	1		\|a de Macedo, Luiz Guilherme Machado \|e verfasserin \|4 aut
245	1	0	\|a Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions
264		1	\|c 2023
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500			\|a © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
520			\|a Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction.
650		4	\|a Molecular iodine anion (I \|7 (dpeaa)DE-He213
650		4	\|a ) \|7 (dpeaa)DE-He213
650		4	\|a Relativistic effects \|7 (dpeaa)DE-He213
650		4	\|a Excited states \|7 (dpeaa)DE-He213
650		4	\|a 4-component calculations \|7 (dpeaa)DE-He213
650		4	\|a MRCISD calculations \|7 (dpeaa)DE-He213
650		4	\|a Extended rydberg function \|7 (dpeaa)DE-He213
650		4	\|a Breit interaction \|7 (dpeaa)DE-He213
700	1		\|a de Castro Vieira, Yasmin Celen \|4 aut
700	1		\|a de Oliveira, Rhuiago Mendes \|4 aut
700	1		\|a Gargano, Ricardo \|4 aut
773	0	8	\|i Enthalten in \|t Journal of molecular modeling \|d Berlin : Springer, 1995 \|g 29(2023), 7 vom: 13. Juni \|w (DE-627)188861203 \|w (DE-600)1284729-X \|x 0948-5023 \|7 nnns
773	1	8	\|g volume:29 \|g year:2023 \|g number:7 \|g day:13 \|g month:06
856	4	0	\|u https://dx.doi.org/10.1007/s00894-023-05564-x \|z lizenzpflichtig \|3 Volltext
912			\|a GBV_USEFLAG_A
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912			\|a GBV_ILN_20
912			\|a GBV_ILN_22
912			\|a GBV_ILN_23
912			\|a GBV_ILN_24
912			\|a GBV_ILN_31
912			\|a GBV_ILN_32
912			\|a GBV_ILN_39
912			\|a GBV_ILN_40
912			\|a GBV_ILN_60
912			\|a GBV_ILN_62
912			\|a GBV_ILN_63
912			\|a GBV_ILN_69
912			\|a GBV_ILN_70
912			\|a GBV_ILN_73
912			\|a GBV_ILN_74
912			\|a GBV_ILN_90
912			\|a GBV_ILN_95
912			\|a GBV_ILN_100
912			\|a GBV_ILN_101
912			\|a GBV_ILN_105
912			\|a GBV_ILN_110
912			\|a GBV_ILN_120
912			\|a GBV_ILN_138
912			\|a GBV_ILN_150
912			\|a GBV_ILN_151
912			\|a GBV_ILN_152
912			\|a GBV_ILN_161
912			\|a GBV_ILN_170
912			\|a GBV_ILN_171
912			\|a GBV_ILN_187
912			\|a GBV_ILN_213
912			\|a GBV_ILN_224
912			\|a GBV_ILN_230
912			\|a GBV_ILN_250
912			\|a GBV_ILN_267
912			\|a GBV_ILN_281
912			\|a GBV_ILN_285
912			\|a GBV_ILN_293
912			\|a GBV_ILN_370
912			\|a GBV_ILN_602
912			\|a GBV_ILN_636
912			\|a GBV_ILN_702
912			\|a GBV_ILN_2001
912			\|a GBV_ILN_2003
912			\|a GBV_ILN_2004
912			\|a GBV_ILN_2005
912			\|a GBV_ILN_2006
912			\|a GBV_ILN_2007
912			\|a GBV_ILN_2008
912			\|a GBV_ILN_2009
912			\|a GBV_ILN_2010
912			\|a GBV_ILN_2011
912			\|a GBV_ILN_2014
912			\|a GBV_ILN_2015
912			\|a GBV_ILN_2020
912			\|a GBV_ILN_2021
912			\|a GBV_ILN_2025
912			\|a GBV_ILN_2026
912			\|a GBV_ILN_2027
912			\|a GBV_ILN_2031
912			\|a GBV_ILN_2034
912			\|a GBV_ILN_2037
912			\|a GBV_ILN_2038
912			\|a GBV_ILN_2039
912			\|a GBV_ILN_2044
912			\|a GBV_ILN_2048
912			\|a GBV_ILN_2049
912			\|a GBV_ILN_2050
912			\|a GBV_ILN_2055
912			\|a GBV_ILN_2056
912			\|a GBV_ILN_2057
912			\|a GBV_ILN_2059
912			\|a GBV_ILN_2061
912			\|a GBV_ILN_2064
912			\|a GBV_ILN_2065
912			\|a GBV_ILN_2068
912			\|a GBV_ILN_2088
912			\|a GBV_ILN_2093
912			\|a GBV_ILN_2106
912			\|a GBV_ILN_2107
912			\|a GBV_ILN_2108
912			\|a GBV_ILN_2110
912			\|a GBV_ILN_2111
912			\|a GBV_ILN_2112
912			\|a GBV_ILN_2113
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2122
912			\|a GBV_ILN_2129
912			\|a GBV_ILN_2143
912			\|a GBV_ILN_2144
912			\|a GBV_ILN_2147
912			\|a GBV_ILN_2148
912			\|a GBV_ILN_2152
912			\|a GBV_ILN_2153
912			\|a GBV_ILN_2188
912			\|a GBV_ILN_2190
912			\|a GBV_ILN_2232
912			\|a GBV_ILN_2336
912			\|a GBV_ILN_2446
912			\|a GBV_ILN_2470
912			\|a GBV_ILN_2472
912			\|a GBV_ILN_2507
912			\|a GBV_ILN_2522
912			\|a GBV_ILN_2548
912			\|a GBV_ILN_4035
912			\|a GBV_ILN_4037
912			\|a GBV_ILN_4046
912			\|a GBV_ILN_4112
912			\|a GBV_ILN_4125
912			\|a GBV_ILN_4126
912			\|a GBV_ILN_4242
912			\|a GBV_ILN_4246
912			\|a GBV_ILN_4249
912			\|a GBV_ILN_4251
912			\|a GBV_ILN_4305
912			\|a GBV_ILN_4306
912			\|a GBV_ILN_4307
912			\|a GBV_ILN_4313
912			\|a GBV_ILN_4322
912			\|a GBV_ILN_4323
912			\|a GBV_ILN_4324
912			\|a GBV_ILN_4325
912			\|a GBV_ILN_4326
912			\|a GBV_ILN_4328
912			\|a GBV_ILN_4333
912			\|a GBV_ILN_4334
912			\|a GBV_ILN_4335
912			\|a GBV_ILN_4336
912			\|a GBV_ILN_4338
912			\|a GBV_ILN_4393
912			\|a GBV_ILN_4700
951			\|a AR
952			\|d 29 \|j 2023 \|e 7 \|b 13 \|c 06

Indexfelder

author_variant	m l g m d mlgm mlgmd c v y c d cvyc cvycd o r m d orm ormd r g rg
matchkey_str	article:09485023:2023----::eaiitcoropnnmcsqacltosfhsxoetaecsaeomlclret_a
hierarchy_sort_str	2023
publishDate	2023
allfields	10.1007/s00894-023-05564-x doi (DE-627)SPR051882485 (SPR)s00894-023-05564-x-e DE-627 ger DE-627 rakwb eng de Macedo, Luiz Guilherme Machado verfasserin aut Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction. Molecular iodine anion (I (dpeaa)DE-He213 ) (dpeaa)DE-He213 Relativistic effects (dpeaa)DE-He213 Excited states (dpeaa)DE-He213 4-component calculations (dpeaa)DE-He213 MRCISD calculations (dpeaa)DE-He213 Extended rydberg function (dpeaa)DE-He213 Breit interaction (dpeaa)DE-He213 de Castro Vieira, Yasmin Celen aut de Oliveira, Rhuiago Mendes aut Gargano, Ricardo aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 29(2023), 7 vom: 13. Juni (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:29 year:2023 number:7 day:13 month:06 https://dx.doi.org/10.1007/s00894-023-05564-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 29 2023 7 13 06
spelling	10.1007/s00894-023-05564-x doi (DE-627)SPR051882485 (SPR)s00894-023-05564-x-e DE-627 ger DE-627 rakwb eng de Macedo, Luiz Guilherme Machado verfasserin aut Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction. Molecular iodine anion (I (dpeaa)DE-He213 ) (dpeaa)DE-He213 Relativistic effects (dpeaa)DE-He213 Excited states (dpeaa)DE-He213 4-component calculations (dpeaa)DE-He213 MRCISD calculations (dpeaa)DE-He213 Extended rydberg function (dpeaa)DE-He213 Breit interaction (dpeaa)DE-He213 de Castro Vieira, Yasmin Celen aut de Oliveira, Rhuiago Mendes aut Gargano, Ricardo aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 29(2023), 7 vom: 13. Juni (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:29 year:2023 number:7 day:13 month:06 https://dx.doi.org/10.1007/s00894-023-05564-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 29 2023 7 13 06
allfields_unstemmed	10.1007/s00894-023-05564-x doi (DE-627)SPR051882485 (SPR)s00894-023-05564-x-e DE-627 ger DE-627 rakwb eng de Macedo, Luiz Guilherme Machado verfasserin aut Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction. Molecular iodine anion (I (dpeaa)DE-He213 ) (dpeaa)DE-He213 Relativistic effects (dpeaa)DE-He213 Excited states (dpeaa)DE-He213 4-component calculations (dpeaa)DE-He213 MRCISD calculations (dpeaa)DE-He213 Extended rydberg function (dpeaa)DE-He213 Breit interaction (dpeaa)DE-He213 de Castro Vieira, Yasmin Celen aut de Oliveira, Rhuiago Mendes aut Gargano, Ricardo aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 29(2023), 7 vom: 13. Juni (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:29 year:2023 number:7 day:13 month:06 https://dx.doi.org/10.1007/s00894-023-05564-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 29 2023 7 13 06
allfieldsGer	10.1007/s00894-023-05564-x doi (DE-627)SPR051882485 (SPR)s00894-023-05564-x-e DE-627 ger DE-627 rakwb eng de Macedo, Luiz Guilherme Machado verfasserin aut Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction. Molecular iodine anion (I (dpeaa)DE-He213 ) (dpeaa)DE-He213 Relativistic effects (dpeaa)DE-He213 Excited states (dpeaa)DE-He213 4-component calculations (dpeaa)DE-He213 MRCISD calculations (dpeaa)DE-He213 Extended rydberg function (dpeaa)DE-He213 Breit interaction (dpeaa)DE-He213 de Castro Vieira, Yasmin Celen aut de Oliveira, Rhuiago Mendes aut Gargano, Ricardo aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 29(2023), 7 vom: 13. Juni (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:29 year:2023 number:7 day:13 month:06 https://dx.doi.org/10.1007/s00894-023-05564-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 29 2023 7 13 06
allfieldsSound	10.1007/s00894-023-05564-x doi (DE-627)SPR051882485 (SPR)s00894-023-05564-x-e DE-627 ger DE-627 rakwb eng de Macedo, Luiz Guilherme Machado verfasserin aut Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions 2023 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law. Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction. Molecular iodine anion (I (dpeaa)DE-He213 ) (dpeaa)DE-He213 Relativistic effects (dpeaa)DE-He213 Excited states (dpeaa)DE-He213 4-component calculations (dpeaa)DE-He213 MRCISD calculations (dpeaa)DE-He213 Extended rydberg function (dpeaa)DE-He213 Breit interaction (dpeaa)DE-He213 de Castro Vieira, Yasmin Celen aut de Oliveira, Rhuiago Mendes aut Gargano, Ricardo aut Enthalten in Journal of molecular modeling Berlin : Springer, 1995 29(2023), 7 vom: 13. Juni (DE-627)188861203 (DE-600)1284729-X 0948-5023 nnns volume:29 year:2023 number:7 day:13 month:06 https://dx.doi.org/10.1007/s00894-023-05564-x lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER GBV_ILN_11 GBV_ILN_20 GBV_ILN_22 GBV_ILN_23 GBV_ILN_24 GBV_ILN_31 GBV_ILN_32 GBV_ILN_39 GBV_ILN_40 GBV_ILN_60 GBV_ILN_62 GBV_ILN_63 GBV_ILN_69 GBV_ILN_70 GBV_ILN_73 GBV_ILN_74 GBV_ILN_90 GBV_ILN_95 GBV_ILN_100 GBV_ILN_101 GBV_ILN_105 GBV_ILN_110 GBV_ILN_120 GBV_ILN_138 GBV_ILN_150 GBV_ILN_151 GBV_ILN_152 GBV_ILN_161 GBV_ILN_170 GBV_ILN_171 GBV_ILN_187 GBV_ILN_213 GBV_ILN_224 GBV_ILN_230 GBV_ILN_250 GBV_ILN_267 GBV_ILN_281 GBV_ILN_285 GBV_ILN_293 GBV_ILN_370 GBV_ILN_602 GBV_ILN_636 GBV_ILN_702 GBV_ILN_2001 GBV_ILN_2003 GBV_ILN_2004 GBV_ILN_2005 GBV_ILN_2006 GBV_ILN_2007 GBV_ILN_2008 GBV_ILN_2009 GBV_ILN_2010 GBV_ILN_2011 GBV_ILN_2014 GBV_ILN_2015 GBV_ILN_2020 GBV_ILN_2021 GBV_ILN_2025 GBV_ILN_2026 GBV_ILN_2027 GBV_ILN_2031 GBV_ILN_2034 GBV_ILN_2037 GBV_ILN_2038 GBV_ILN_2039 GBV_ILN_2044 GBV_ILN_2048 GBV_ILN_2049 GBV_ILN_2050 GBV_ILN_2055 GBV_ILN_2056 GBV_ILN_2057 GBV_ILN_2059 GBV_ILN_2061 GBV_ILN_2064 GBV_ILN_2065 GBV_ILN_2068 GBV_ILN_2088 GBV_ILN_2093 GBV_ILN_2106 GBV_ILN_2107 GBV_ILN_2108 GBV_ILN_2110 GBV_ILN_2111 GBV_ILN_2112 GBV_ILN_2113 GBV_ILN_2118 GBV_ILN_2122 GBV_ILN_2129 GBV_ILN_2143 GBV_ILN_2144 GBV_ILN_2147 GBV_ILN_2148 GBV_ILN_2152 GBV_ILN_2153 GBV_ILN_2188 GBV_ILN_2190 GBV_ILN_2232 GBV_ILN_2336 GBV_ILN_2446 GBV_ILN_2470 GBV_ILN_2472 GBV_ILN_2507 GBV_ILN_2522 GBV_ILN_2548 GBV_ILN_4035 GBV_ILN_4037 GBV_ILN_4046 GBV_ILN_4112 GBV_ILN_4125 GBV_ILN_4126 GBV_ILN_4242 GBV_ILN_4246 GBV_ILN_4249 GBV_ILN_4251 GBV_ILN_4305 GBV_ILN_4306 GBV_ILN_4307 GBV_ILN_4313 GBV_ILN_4322 GBV_ILN_4323 GBV_ILN_4324 GBV_ILN_4325 GBV_ILN_4326 GBV_ILN_4328 GBV_ILN_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 29 2023 7 13 06
language	English
source	Enthalten in Journal of molecular modeling 29(2023), 7 vom: 13. Juni volume:29 year:2023 number:7 day:13 month:06
sourceStr	Enthalten in Journal of molecular modeling 29(2023), 7 vom: 13. Juni volume:29 year:2023 number:7 day:13 month:06
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Molecular iodine anion (I ) Relativistic effects Excited states 4-component calculations MRCISD calculations Extended rydberg function Breit interaction
isfreeaccess_bool	false
container_title	Journal of molecular modeling
authorswithroles_txt_mv	de Macedo, Luiz Guilherme Machado @@aut@@ de Castro Vieira, Yasmin Celen @@aut@@ de Oliveira, Rhuiago Mendes @@aut@@ Gargano, Ricardo @@aut@@
publishDateDaySort_date	2023-06-13T00:00:00Z
hierarchy_top_id	188861203
id	SPR051882485
language_de	englisch
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author	de Macedo, Luiz Guilherme Machado
spellingShingle	de Macedo, Luiz Guilherme Machado misc Molecular iodine anion (I misc ) misc Relativistic effects misc Excited states misc 4-component calculations misc MRCISD calculations misc Extended rydberg function misc Breit interaction Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions
authorStr	de Macedo, Luiz Guilherme Machado
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topic_title	Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions Molecular iodine anion (I (dpeaa)DE-He213 ) (dpeaa)DE-He213 Relativistic effects (dpeaa)DE-He213 Excited states (dpeaa)DE-He213 4-component calculations (dpeaa)DE-He213 MRCISD calculations (dpeaa)DE-He213 Extended rydberg function (dpeaa)DE-He213 Breit interaction (dpeaa)DE-He213
topic	misc Molecular iodine anion (I misc ) misc Relativistic effects misc Excited states misc 4-component calculations misc MRCISD calculations misc Extended rydberg function misc Breit interaction
topic_unstemmed	misc Molecular iodine anion (I misc ) misc Relativistic effects misc Excited states misc 4-component calculations misc MRCISD calculations misc Extended rydberg function misc Breit interaction
topic_browse	misc Molecular iodine anion (I misc ) misc Relativistic effects misc Excited states misc 4-component calculations misc MRCISD calculations misc Extended rydberg function misc Breit interaction
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
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title	Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions
ctrlnum	(DE-627)SPR051882485 (SPR)s00894-023-05564-x-e
title_full	Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions
author_sort	de Macedo, Luiz Guilherme Machado
journal	Journal of molecular modeling
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author_browse	de Macedo, Luiz Guilherme Machado de Castro Vieira, Yasmin Celen de Oliveira, Rhuiago Mendes Gargano, Ricardo
container_volume	29
format_se	Elektronische Aufsätze
author-letter	de Macedo, Luiz Guilherme Machado
doi_str_mv	10.1007/s00894-023-05564-x
title_sort	relativistic four-component mrcisd+q calculations of the six lowest valence states of molecular %$\text {i}_{2}^{-}%$ anion including breit interactions
title_auth	Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions
abstract	Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
abstractGer	Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
abstract_unstemmed	Context and results This study aimed to obtain potential energy curves within a multireference 4-component relativistic method and to present spectroscopic constants (R%$_e%$,%$\omega _{e}%$,%$\omega _{e}%$x%$_e%$,%$\omega _{e}%$y%$_e%$, D%$_e%$, D%$_0%$, B%$_e%$,%$\alpha _{e}%$,%$\beta _{e}%$,%$\gamma _{e}%$ ), accurate extended Rydberg analytical form, and rovibrational levels for the 6 low-lying states of the I%$_2^{-}%$ anion. For these states, some spectroscopic constants, rovibrational levels, and an accurate analytical form are presented for the first time in literature, and they are of interest for femtosecond and dynamics experiments of I%$_2^{-}%$ as well as for electron attachment of I%$_2%$. This study suggests that the inclusion of relativistic and correlation effects treated at the MRCISD+Q level is needed to obtain reliable results, specially for D%$_e%$. Computational and theoretical techniques The potential energy curves of the ground and the excited states of the molecular iodine anion (I%$_2^{-}%$) were investigated at multireference configuration interaction (MRCISD) with Davidson size-extensivity correction (denoted as +Q) within a fully relativistic four-component relativistic framework including Breit interaction. © The Author(s), under exclusive licence to Springer-Verlag GmbH Germany, part of Springer Nature 2023. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
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container_issue	7
title_short	Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions
url	https://dx.doi.org/10.1007/s00894-023-05564-x
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author2	de Castro Vieira, Yasmin Celen de Oliveira, Rhuiago Mendes Gargano, Ricardo
author2Str	de Castro Vieira, Yasmin Celen de Oliveira, Rhuiago Mendes Gargano, Ricardo
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doi_str	10.1007/s00894-023-05564-x
up_date	2024-07-04T00:15:09.467Z
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Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular %$\text {I}_{2}^{-}%$ anion including breit interactions

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