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: | , , |
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| 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 |
| Sumario: | 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 |
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