3~A’ and 3~A” Energy Surfaces for the VS^+ + CO_2 →VO^+ + COS Reaction  

作　　者：李明 高树林 张向飞 许菊丽 于仕问 姚立峰 殷丽琴 谢小光 

机构地区：[1]Department of Chemistry, Yunnan University

出　　处：《Chinese Journal of Structural Chemistry》2008年第1期93-99,共7页结构化学（英文）

基　　金：Supported by the National Natural Science Foundation of China (#20563005);partially supported by the Center for Advanced Studies of Medicinal; Organic Chemistry of Yunnan University and Yunnan University Innovational Group

摘　　要：The title reaction proceeds via a one- and two-step mechanism along the ^3A＂ and ^3A＇ surfaces, respectively. The ^3A＇ excited state surface has a lower barrier than the ^3A＂ ground state surface （11.6 and 16.0 kca1/mol, respectively）, We suggest that, at low energies, the reaction proceeds along the A＇ surface and then makes an intersystem crossing to the A＂ surface and yields the ground state product VO^＋（^3∑^-）, which may explain the small VO^＋ cross-section at low energies observed in the experimentThe title reaction proceeds via a one- and two-step mechanism along the ^3A＂ and ^3A＇ surfaces, respectively. The ^3A＇ excited state surface has a lower barrier than the ^3A＂ ground state surface （11.6 and 16.0 kca1/mol, respectively）, We suggest that, at low energies, the reaction proceeds along the A＇ surface and then makes an intersystem crossing to the A＂ surface and yields the ground state product VO^＋（^3∑^-）, which may explain the small VO^＋ cross-section at low energies observed in the experiment

关 键 词：reaction of VS^＋ with CO2 energy surface exited state B3LYP 

分 类 号：O643.1[理学—物理化学]