Nonadiabatic states and their interactions

来源 :第十三届全国量子化学会议 | 被引量 : 0次 | 上传用户：changewu1

【摘要】

：

　　In this work,the potential energy surfaces(PESs)of nonadiabatic states are investigated by means of ab initio valence bond(VB)theory.Because the nonadiabati

【作者】

：

ZhenhuaChen;XuhuiLin;WeiWu;

【机构】

：

Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry,and College of Chemistry

【出处】

：

第十三届全国量子化学会议

【发表日期】

：

2017年期

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　　In this work,the potential energy surfaces(PESs)of nonadiabatic states are investigated by means of ab initio valence bond(VB)theory.Because the nonadiabatic states can be expressed explicitly in terms of VB state functions,the interaction matrix elements of these states can also be accurately evaluated by VB approach.The novel approach is applied to study several electron transfer reactions to reveal their reactivity mechanisms.

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Nonadiabatic states and their interactions

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