MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer
Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those intera...
Ausführliche Beschreibung
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| Autor*in: |
Lawson, Daniel B. [verfasserIn] |
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| Format: |
E-Artikel |
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| Sprache: |
Englisch |
| Erschienen: |
2023 |
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| Schlagwörter: |
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| 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. |
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| Übergeordnetes Werk: |
Enthalten in: Theoretical chemistry accounts - Berlin : Springer, 1962, 142(2023), 1 vom: Jan. |
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| Übergeordnetes Werk: |
volume:142 ; year:2023 ; number:1 ; month:01 |
| Links: |
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| DOI / URN: |
10.1007/s00214-022-02942-1 |
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| Katalog-ID: |
SPR048971375 |
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| 520 | |a Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. | ||
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10.1007/s00214-022-02942-1 doi (DE-627)SPR048971375 (SPR)s00214-022-02942-1-e DE-627 ger DE-627 rakwb eng Lawson, Daniel B. verfasserin (orcid)0000-0003-1485-7382 aut MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer 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. Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. MP2 (dpeaa)DE-He213 Hydrogen bonding (dpeaa)DE-He213 Bond critical point (dpeaa)DE-He213 Dipole-dispersion (dpeaa)DE-He213 CO (dpeaa)DE-He213 –H (dpeaa)DE-He213 O cluster non-hydrogen-bonding hydrogen NHB-H (dpeaa)DE-He213 Pappas, Jordan aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 1 vom: Jan. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:1 month:01 https://dx.doi.org/10.1007/s00214-022-02942-1 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_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 142 2023 1 01 |
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10.1007/s00214-022-02942-1 doi (DE-627)SPR048971375 (SPR)s00214-022-02942-1-e DE-627 ger DE-627 rakwb eng Lawson, Daniel B. verfasserin (orcid)0000-0003-1485-7382 aut MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer 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. Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. MP2 (dpeaa)DE-He213 Hydrogen bonding (dpeaa)DE-He213 Bond critical point (dpeaa)DE-He213 Dipole-dispersion (dpeaa)DE-He213 CO (dpeaa)DE-He213 –H (dpeaa)DE-He213 O cluster non-hydrogen-bonding hydrogen NHB-H (dpeaa)DE-He213 Pappas, Jordan aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 1 vom: Jan. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:1 month:01 https://dx.doi.org/10.1007/s00214-022-02942-1 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_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 142 2023 1 01 |
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10.1007/s00214-022-02942-1 doi (DE-627)SPR048971375 (SPR)s00214-022-02942-1-e DE-627 ger DE-627 rakwb eng Lawson, Daniel B. verfasserin (orcid)0000-0003-1485-7382 aut MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer 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. Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. MP2 (dpeaa)DE-He213 Hydrogen bonding (dpeaa)DE-He213 Bond critical point (dpeaa)DE-He213 Dipole-dispersion (dpeaa)DE-He213 CO (dpeaa)DE-He213 –H (dpeaa)DE-He213 O cluster non-hydrogen-bonding hydrogen NHB-H (dpeaa)DE-He213 Pappas, Jordan aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 1 vom: Jan. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:1 month:01 https://dx.doi.org/10.1007/s00214-022-02942-1 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_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 142 2023 1 01 |
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10.1007/s00214-022-02942-1 doi (DE-627)SPR048971375 (SPR)s00214-022-02942-1-e DE-627 ger DE-627 rakwb eng Lawson, Daniel B. verfasserin (orcid)0000-0003-1485-7382 aut MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer 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. Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. MP2 (dpeaa)DE-He213 Hydrogen bonding (dpeaa)DE-He213 Bond critical point (dpeaa)DE-He213 Dipole-dispersion (dpeaa)DE-He213 CO (dpeaa)DE-He213 –H (dpeaa)DE-He213 O cluster non-hydrogen-bonding hydrogen NHB-H (dpeaa)DE-He213 Pappas, Jordan aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 1 vom: Jan. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:1 month:01 https://dx.doi.org/10.1007/s00214-022-02942-1 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_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 142 2023 1 01 |
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10.1007/s00214-022-02942-1 doi (DE-627)SPR048971375 (SPR)s00214-022-02942-1-e DE-627 ger DE-627 rakwb eng Lawson, Daniel B. verfasserin (orcid)0000-0003-1485-7382 aut MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer 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. Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. MP2 (dpeaa)DE-He213 Hydrogen bonding (dpeaa)DE-He213 Bond critical point (dpeaa)DE-He213 Dipole-dispersion (dpeaa)DE-He213 CO (dpeaa)DE-He213 –H (dpeaa)DE-He213 O cluster non-hydrogen-bonding hydrogen NHB-H (dpeaa)DE-He213 Pappas, Jordan aut Enthalten in Theoretical chemistry accounts Berlin : Springer, 1962 142(2023), 1 vom: Jan. (DE-627)25490971X (DE-600)1463180-5 1432-2234 nnns volume:142 year:2023 number:1 month:01 https://dx.doi.org/10.1007/s00214-022-02942-1 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_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 142 2023 1 01 |
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Lawson, Daniel B. |
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Lawson, Daniel B. misc MP2 misc Hydrogen bonding misc Bond critical point misc Dipole-dispersion misc CO misc –H misc O cluster non-hydrogen-bonding hydrogen NHB-H MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer |
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MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer MP2 (dpeaa)DE-He213 Hydrogen bonding (dpeaa)DE-He213 Bond critical point (dpeaa)DE-He213 Dipole-dispersion (dpeaa)DE-He213 CO (dpeaa)DE-He213 –H (dpeaa)DE-He213 O cluster non-hydrogen-bonding hydrogen NHB-H (dpeaa)DE-He213 |
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mp2 study of the adsorption of $ co_{2} $ onto the water monomer, dimer and trimer |
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MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer |
| abstract |
Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. © 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 |
Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. © 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 |
Abstract The nature of the $ CO_{2} $–n$ H_{2} $O interaction where n = 1, 2 and 3 is explored to evaluate the energetics of the $ CO_{2} $ molecule and small water clusters using ab initio MP2 and CCSD(T). We are interested in the absorbance of $ CO_{2} $ onto the water cluster and not those interactions that significantly alter the original water cluster. Thus, we characterize the interaction energy in terms of $ CO_{2} $ binding to an intact water cluster. We provide 3 lowest energy isomers of the $ CO_{2} $–water trimer not previously reported. We include a description of the bond lengths between the $ CO_{2} $ and the water and include AIM critical points to identify the hydrogen bond interactions. © 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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MP2 study of the adsorption of $ CO_{2} $ onto the water monomer, dimer and trimer |
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https://dx.doi.org/10.1007/s00214-022-02942-1 |
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Pappas, Jordan |
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10.1007/s00214-022-02942-1 |
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2024-07-03T22:33:16.774Z |
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|
| score |
7.400094 |