A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory
A new nonsymmetric As(OH)(3) species that is more stable than the C-3 structure is found at HF, Density Functional Theory (B3LYP), MP2, MP4 and CCSD(T) levels with the Stuttgart RECP-basis for As and the aug-cc-pvdz/pvtz extended basis sets. Transition state (TS) geometries are close to the C-3 one....
| Autores: | , , |
|---|---|
| Tipo de recurso: | artículo |
| Estado: | Versión publicada |
| Fecha de publicación: | 2006 |
| País: | México |
| Institución: | Universidad Nacional Autónoma de México |
| Repositorio: | Sistema de Información de la Facultad de Ciencias, UNAM |
| OAI Identifier: | oai:repositorio.fciencias.unam.mx:11154/1351 |
| Acceso en línea: | http://hdl.handle.net/11154/1351 |
| Access Level: | acceso abierto |
| Palabra clave: | Chemistry, Physical Physics, Atomic, Molecular & Chemical |
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A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theoryRamirez-Solis, AVargas, CHernández-Cobos, JChemistry, PhysicalPhysics, Atomic, Molecular & ChemicalA new nonsymmetric As(OH)(3) species that is more stable than the C-3 structure is found at HF, Density Functional Theory (B3LYP), MP2, MP4 and CCSD(T) levels with the Stuttgart RECP-basis for As and the aug-cc-pvdz/pvtz extended basis sets. Transition state (TS) geometries are close to the C-3 one. Energy differences and interconversion barriers become smaller with increasing inclusion of electronic correlation. However, for MP4 and CCSD(T) descriptions, these differences increase by more than 100% when basis set goes from the AVDZ to AVTZ quality. Zero point energy (ZPE) corrections are essential and have been taken into account at all levels of theoryalthough this leads to barrier collapse at the B3LYP, MP2, MP4 and CCSD(T) levels, the C-1 isomer remains more stable than the C-3 one. MP2/AVTZ infrared spectra are also given for the C-1 and C-3 isomers as guiding data for future IR studies in the gas phase.2011-01-22T10:26:25Z2011-01-22T10:26:25Z2006info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/article1089-5639http://hdl.handle.net/11154/1351139710.1021/jp0601365110(24):7637-7641reponame:Sistema de Información de la Facultad de Ciencias, UNAMinstname:Universidad Nacional Autónoma de Méxicoinstacron:UNAMenJournal of Physical Chemistry Ainfo:eu-repo/semantics/openAccessoai:repositorio.fciencias.unam.mx:11154/13512025-09-17T19:20:13Z |
| dc.title.none.fl_str_mv |
A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory |
| title |
A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory |
| spellingShingle |
A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory Ramirez-Solis, A Chemistry, Physical Physics, Atomic, Molecular & Chemical |
| title_short |
A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory |
| title_full |
A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory |
| title_fullStr |
A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory |
| title_full_unstemmed |
A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory |
| title_sort |
A new nonsymmetric As(OH)(3) species. Comparison with the known C-3 species and themochemistry at the HF, DFT(B3LYP), MP2, MP4, and CCSD(T) levels of theory |
| dc.creator.none.fl_str_mv |
Ramirez-Solis, A Vargas, C Hernández-Cobos, J |
| author |
Ramirez-Solis, A |
| author_facet |
Ramirez-Solis, A Vargas, C Hernández-Cobos, J |
| author_role |
author |
| author2 |
Vargas, C Hernández-Cobos, J |
| author2_role |
author author |
| dc.subject.none.fl_str_mv |
Chemistry, Physical Physics, Atomic, Molecular & Chemical |
| topic |
Chemistry, Physical Physics, Atomic, Molecular & Chemical |
| description |
A new nonsymmetric As(OH)(3) species that is more stable than the C-3 structure is found at HF, Density Functional Theory (B3LYP), MP2, MP4 and CCSD(T) levels with the Stuttgart RECP-basis for As and the aug-cc-pvdz/pvtz extended basis sets. Transition state (TS) geometries are close to the C-3 one. Energy differences and interconversion barriers become smaller with increasing inclusion of electronic correlation. However, for MP4 and CCSD(T) descriptions, these differences increase by more than 100% when basis set goes from the AVDZ to AVTZ quality. Zero point energy (ZPE) corrections are essential and have been taken into account at all levels of theory |
| publishDate |
2006 |
| dc.date.none.fl_str_mv |
2006 2011-01-22T10:26:25Z 2011-01-22T10:26:25Z |
| dc.type.none.fl_str_mv |
info:eu-repo/semantics/publishedVersion info:eu-repo/semantics/article |
| format |
article |
| status_str |
publishedVersion |
| dc.identifier.none.fl_str_mv |
1089-5639 http://hdl.handle.net/11154/1351 1397 10.1021/jp0601365 |
| identifier_str_mv |
1089-5639 1397 10.1021/jp0601365 |
| url |
http://hdl.handle.net/11154/1351 |
| dc.language.none.fl_str_mv |
en |
| language_invalid_str_mv |
en |
| dc.relation.none.fl_str_mv |
Journal of Physical Chemistry A |
| dc.rights.none.fl_str_mv |
info:eu-repo/semantics/openAccess |
| eu_rights_str_mv |
openAccess |
| dc.source.none.fl_str_mv |
110(24):7637-7641 reponame:Sistema de Información de la Facultad de Ciencias, UNAM instname:Universidad Nacional Autónoma de México instacron:UNAM |
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Universidad Nacional Autónoma de México |
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UNAM |
| institution |
UNAM |
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Sistema de Información de la Facultad de Ciencias, UNAM |
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Sistema de Información de la Facultad de Ciencias, UNAM |
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1858176276856045568 |
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15,811543 |