dc.contributor.author |
Ramirez-Solis, A |
|
dc.contributor.author |
Vargas, C |
|
dc.contributor.author |
Hernández-Cobos, J |
|
dc.date.accessioned |
2011-01-22T10:26:25Z |
|
dc.date.available |
2011-01-22T10:26:25Z |
|
dc.date.issued |
2006 |
|
dc.identifier.issn |
1089-5639 |
|
dc.identifier.uri |
http://hdl.handle.net/11154/1351 |
|
dc.description.abstract |
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 |
en_US |
dc.description.abstract |
although 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. |
en_US |
dc.language.iso |
en |
en_US |
dc.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 |
en_US |
dc.type |
Article |
en_US |
dc.identifier.idprometeo |
1397 |
|
dc.identifier.doi |
10.1021/jp0601365 |
|
dc.source.novolpages |
110(24):7637-7641 |
|
dc.subject.wos |
Chemistry, Physical |
|
dc.subject.wos |
Physics, Atomic, Molecular & Chemical |
|
dc.description.index |
WoS: SCI, SSCI o AHCI |
|
dc.relation.journal |
Journal of Physical Chemistry A |
|