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5. QM/MM Surface-Hopping Dynamics Simulations of Photodissociation Dynamics of CH3C(O)SH in Ar Matrix

QM/MM Surface-Hopping Dynamics Simulations of Photodissociation Dynamics of CH3C(O)SH in Ar Matrix

来源 :第14届全国化学动力学会议 | 被引量 : 0次 | 上传用户：qy313

【摘 要】

：

Asymmetrically substituted carbonyl compounds have been extensively explored experimentally and theoretically [1-2];however,full-dimensional trajectory-based nonadiabatic dynamics simulations that tre

【作 者】

：

Shu-Hua Xia Ganglong Cui Wei-Hai Fang 

【机 构】

：

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

【出 处】

：

第14届全国化学动力学会议

【发表日期】

：

2015年7期

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论文部分内容阅读

Asymmetrically substituted carbonyl compounds have been extensively explored experimentally and theoretically [1-2];however,full-dimensional trajectory-based nonadiabatic dynamics simulations that treat both internal conversion and intersystem crossing are not reported [3-4].

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