CASPT2 Study of the Potential Energy Surface of the HSO(2) System
Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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Data(s) |
20/10/2012
20/10/2012
2011
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Resumo |
The importance of the HSO(2) system in atmospheric and combustion chemistry has motivated several works dedicated to the study of associated structures and chemical reactions. Nevertheless controversy still exists in connection with the reaction SH + O(2) -> H + SO(2) and also related to the role of the HSOO isomers in the potential energy surface (PES). Here we report high-level ab initio calculation for the electronic ground state of the HSO(2) system. Energetic, geometric, and frequency properties for the major stationary states of the PES are reported at the same level of calculations:,CASPT2/aug-cc-pV(T+d)Z. This study introduces three new stationary points (two saddle points and one minimum). These structures allow the connection of the skewed HSOOs and the HSO(2) minima defining new reaction paths for SH + O(2) -> H + SO(2) and SH + O(2) -> OH + SO. In addition, the location of the HSOO isomers in the reaction pathways have been clarified. Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq) CNPq FAPESP Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP) |
Identificador |
JOURNAL OF PHYSICAL CHEMISTRY A, v.115, n.9, p.1453-1461, 2011 1089-5639 http://producao.usp.br/handle/BDPI/29172 10.1021/jp108460v |
Idioma(s) |
eng |
Publicador |
AMER CHEMICAL SOC |
Relação |
Journal of Physical Chemistry A |
Direitos |
restrictedAccess Copyright AMER CHEMICAL SOC |
Palavras-Chave | #MULTIREFERENCE PERTURBATION-THEORY #QUADRATIC STEEPEST DESCENT #BASIS-SET CONVERGENCE #CORRELATED MOLECULAR CALCULATIONS #GAUSSIAN-BASIS SETS #AB-INITIO #WAVE-FUNCTIONS #SULFINIC ACID #BENCHMARK CALCULATIONS #POLARIZATION FUNCTIONS #Chemistry, Physical #Physics, Atomic, Molecular & Chemical |
Tipo |
article original article publishedVersion |