The potential energy surface for the CH3S + NO2 reaction has been studied using the ab initio G3 (MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been chara...The potential energy surface for the CH3S + NO2 reaction has been studied using the ab initio G3 (MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at UMP2 (full)/6-31G(d) level. The calculations reveal dominating reaction mechanisms of the title reaction: CH3S + NO2 firstly produce intermediate CH3SONO, then break up into CH3SO + NO. The results are valuable to understand the atmospheric sulfur compounds oxidation mechanism.展开更多
基金We are grateful for the financial support from the research fund for the doctoral program of higher education of China.
文摘The potential energy surface for the CH3S + NO2 reaction has been studied using the ab initio G3 (MP2) method. A variety of possible complexes and saddle points along the minimum energy reaction paths have been characterized at UMP2 (full)/6-31G(d) level. The calculations reveal dominating reaction mechanisms of the title reaction: CH3S + NO2 firstly produce intermediate CH3SONO, then break up into CH3SO + NO. The results are valuable to understand the atmospheric sulfur compounds oxidation mechanism.
