Criegee中间体的激发态光化学反应的CASPT2理论研究:解离、旋转异构与内转换

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：ahdx2009

【摘要】

：

采用 CASSCF 和CASPT2 方法研究了Criegee 中间体CH2OO 的光化学反应机理。结果发现：CH2OO 受光激发到S2 态后，可发生O-O 键解离过程，并在O-O键断裂前后抵达S2 与S1 态间的交叉点；此时分子既可保持原Cs 对称性发生进一步解离，又可自发地沿C-O 键旋转的方向弛豫到S1 态，并趋向于形成垂直结构。

【作者】

：

李亚珍王文亮刘峰毅

【机构】

：

陕西省大分子科学重点实验室陕西师范大学化学化工学院,西安 710119

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年10期

【关键词】

：

Criegee中间体旋转异构化 O-O解离二氧杂环丙烷

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Criegee中间体的激发态光化学反应的CASPT2理论研究:解离、旋转异构与内转换

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