Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4−

Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted fo...
Ausführliche Beschreibung

Gespeichert in:

Autor*in:	Tian, Shan Xi [verfasserIn]

Format:	E-Artikel
Sprache:	Englisch

Erschienen:	2005

Schlagwörter:	Electron Affinity Isomer Dialane(4) Franck–Condon factor Transition state

Anmerkung:	© Springer-Verlag 2005

Übergeordnetes Werk:	Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 115(2005), 4 vom: 15. Okt., Seite 291-297
Übergeordnetes Werk:	volume:115 ; year:2005 ; number:4 ; day:15 ; month:10 ; pages:291-297

Links:	Volltext

DOI / URN:	10.1007/s00214-005-0015-y

Katalog-ID:	SPR002055910

Internformat


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520			\|a Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process
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650		4	\|a Transition state \|7 (dpeaa)DE-He213
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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_65
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_206
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_2070
912			\|a GBV_ILN_2086
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_2116
912			\|a GBV_ILN_2118
912			\|a GBV_ILN_2119
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_4012
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
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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_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
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Indexfelder

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publishDate	2005
allfields	10.1007/s00214-005-0015-y doi (DE-627)SPR002055910 (SPR)s00214-005-0015-y-e DE-627 ger DE-627 rakwb eng Tian, Shan Xi verfasserin aut Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4− 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2005 Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process Electron Affinity (dpeaa)DE-He213 Isomer (dpeaa)DE-He213 Dialane(4) (dpeaa)DE-He213 Franck–Condon factor (dpeaa)DE-He213 Transition state (dpeaa)DE-He213 Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 115(2005), 4 vom: 15. Okt., Seite 291-297 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:115 year:2005 number:4 day:15 month:10 pages:291-297 https://dx.doi.org/10.1007/s00214-005-0015-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 115 2005 4 15 10 291-297
spelling	10.1007/s00214-005-0015-y doi (DE-627)SPR002055910 (SPR)s00214-005-0015-y-e DE-627 ger DE-627 rakwb eng Tian, Shan Xi verfasserin aut Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4− 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2005 Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process Electron Affinity (dpeaa)DE-He213 Isomer (dpeaa)DE-He213 Dialane(4) (dpeaa)DE-He213 Franck–Condon factor (dpeaa)DE-He213 Transition state (dpeaa)DE-He213 Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 115(2005), 4 vom: 15. Okt., Seite 291-297 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:115 year:2005 number:4 day:15 month:10 pages:291-297 https://dx.doi.org/10.1007/s00214-005-0015-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 115 2005 4 15 10 291-297
allfields_unstemmed	10.1007/s00214-005-0015-y doi (DE-627)SPR002055910 (SPR)s00214-005-0015-y-e DE-627 ger DE-627 rakwb eng Tian, Shan Xi verfasserin aut Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4− 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2005 Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process Electron Affinity (dpeaa)DE-He213 Isomer (dpeaa)DE-He213 Dialane(4) (dpeaa)DE-He213 Franck–Condon factor (dpeaa)DE-He213 Transition state (dpeaa)DE-He213 Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 115(2005), 4 vom: 15. Okt., Seite 291-297 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:115 year:2005 number:4 day:15 month:10 pages:291-297 https://dx.doi.org/10.1007/s00214-005-0015-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 115 2005 4 15 10 291-297
allfieldsGer	10.1007/s00214-005-0015-y doi (DE-627)SPR002055910 (SPR)s00214-005-0015-y-e DE-627 ger DE-627 rakwb eng Tian, Shan Xi verfasserin aut Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4− 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2005 Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process Electron Affinity (dpeaa)DE-He213 Isomer (dpeaa)DE-He213 Dialane(4) (dpeaa)DE-He213 Franck–Condon factor (dpeaa)DE-He213 Transition state (dpeaa)DE-He213 Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 115(2005), 4 vom: 15. Okt., Seite 291-297 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:115 year:2005 number:4 day:15 month:10 pages:291-297 https://dx.doi.org/10.1007/s00214-005-0015-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 115 2005 4 15 10 291-297
allfieldsSound	10.1007/s00214-005-0015-y doi (DE-627)SPR002055910 (SPR)s00214-005-0015-y-e DE-627 ger DE-627 rakwb eng Tian, Shan Xi verfasserin aut Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4− 2005 Text txt rdacontent Computermedien c rdamedia Online-Ressource cr rdacarrier © Springer-Verlag 2005 Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process Electron Affinity (dpeaa)DE-He213 Isomer (dpeaa)DE-He213 Dialane(4) (dpeaa)DE-He213 Franck–Condon factor (dpeaa)DE-He213 Transition state (dpeaa)DE-He213 Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 115(2005), 4 vom: 15. Okt., Seite 291-297 (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:115 year:2005 number:4 day:15 month:10 pages:291-297 https://dx.doi.org/10.1007/s00214-005-0015-y lizenzpflichtig Volltext GBV_USEFLAG_A SYSFLAG_A GBV_SPRINGER SSG-OLC-PHA 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_65 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_206 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_2070 GBV_ILN_2086 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_2116 GBV_ILN_2118 GBV_ILN_2119 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_4012 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_4333 GBV_ILN_4334 GBV_ILN_4335 GBV_ILN_4336 GBV_ILN_4338 GBV_ILN_4393 GBV_ILN_4700 AR 115 2005 4 15 10 291-297
language	English
source	Enthalten in Theoretical chemistry accounts 115(2005), 4 vom: 15. Okt., Seite 291-297 volume:115 year:2005 number:4 day:15 month:10 pages:291-297
sourceStr	Enthalten in Theoretical chemistry accounts 115(2005), 4 vom: 15. Okt., Seite 291-297 volume:115 year:2005 number:4 day:15 month:10 pages:291-297
format_phy_str_mv	Article
institution	findex.gbv.de
topic_facet	Electron Affinity Isomer Dialane(4) Franck–Condon factor Transition state
isfreeaccess_bool	false
container_title	Theoretical chemistry accounts
authorswithroles_txt_mv	Tian, Shan Xi @@aut@@
publishDateDaySort_date	2005-10-15T00:00:00Z
hierarchy_top_id	25490971X
id	SPR002055910
language_de	englisch
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author	Tian, Shan Xi
spellingShingle	Tian, Shan Xi misc Electron Affinity misc Isomer misc Dialane(4) misc Franck–Condon factor misc Transition state Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4−
authorStr	Tian, Shan Xi
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topic_title	Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4− Electron Affinity (dpeaa)DE-He213 Isomer (dpeaa)DE-He213 Dialane(4) (dpeaa)DE-He213 Franck–Condon factor (dpeaa)DE-He213 Transition state (dpeaa)DE-He213
topic	misc Electron Affinity misc Isomer misc Dialane(4) misc Franck–Condon factor misc Transition state
topic_unstemmed	misc Electron Affinity misc Isomer misc Dialane(4) misc Franck–Condon factor misc Transition state
topic_browse	misc Electron Affinity misc Isomer misc Dialane(4) misc Franck–Condon factor misc Transition state
format_facet	Elektronische Aufsätze Aufsätze Elektronische Ressource
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title	Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4−
ctrlnum	(DE-627)SPR002055910 (SPR)s00214-005-0015-y-e
title_full	Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4−
author_sort	Tian, Shan Xi
journal	Theoretical chemistry accounts
journalStr	Theoretical chemistry accounts
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author-letter	Tian, Shan Xi
doi_str_mv	10.1007/s00214-005-0015-y
title_sort	ab initio study of structures and energies of $ al_{2} %$ h_{4} $ and $ al_{2} $h4−
title_auth	Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4−
abstract	Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process © Springer-Verlag 2005
abstractGer	Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process © Springer-Verlag 2005
abstract_unstemmed	Abstract The low-lying isomers of $ Al_{2} %$ H_{4} $ and their anions are investigated with the hybrid density functional B3LYP, the coupled-cluster CCSD and CCSD(T) methods, and the electron propagator theory. The positive adiabatic electron affinities 5,798 and 10,112 $ cm^{−1} $ are predicted for the neutral $ C_{2v} $ and $ D_{2d} $ symmetric isomers, respectively. The $ D_{2h} $ symmetric anion is more stable by 852 $ cm^{−1} $ than the $ C_{2v} $ symmetric anion. The photodetachment spectra for $ Al_{2} $H4− anions at the $ C_{2v} $ and $ D_{2h} $ symmetries are simulated on the basis of the Franck–Condon factor calculations, indicating a reasonable way to study the transition state of the intramolecular torsion process © Springer-Verlag 2005
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container_issue	4
title_short	Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4−
url	https://dx.doi.org/10.1007/s00214-005-0015-y
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doi_str	10.1007/s00214-005-0015-y
up_date	2024-07-04T01:37:46.463Z
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Ab initio study of structures and energies of $ Al_{2} %$ H_{4} $ and $ Al_{2} $H4−

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