Excited-state intramolecular proton transfer to carbon atoms:nonadiabatic surface-hopping dynamics s

来源 :The 15th ICQC International Congress of Quantum Chemistry(第1 | 被引量 : 0次 | 上传用户：yakataxxxx

【摘要】

：

【作者】

：

Shu-hua Xia Bin-bin Xie Qiu Fang Ganglong Cui Walter Thiel

【机构】

：

Key Laboratory of Theoretical and Computational Photochemistry,Ministry of Education,College of Chem

【出处】

：

The 15th ICQC International Congress of Quantum Chemistry(第1

【发表日期】

：

2015年5期

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Excited-state intramolecular proton transfer(ESIPT) between two highly electronegative atoms for example oxygen and nitrogen has been intensively studied experimentally and computationally;however,theoretical studies of ESIPT to electroneutral carbon atoms have significantly fallen behind experiments.

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Excited-state intramolecular proton transfer to carbon atoms:nonadiabatic surface-hopping dynamics s

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