Restricted open-shell Kohn-Sham theory for π-π* transitions.: II.: Simulation of photochemical reactions

被引：35

作者：

Nonnenberg, C ^{[1
]}

Grimm, S ^{[1
]}

Frank, I ^{[1
]}

机构：

[1] Univ Munich, Dept Chem, D-81377 Munich, Germany

来源：

JOURNAL OF CHEMICAL PHYSICS | 2003年 / 119卷 / 22期

关键词：

D O I：

10.1063/1.1623743

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present first principles molecular dynamics simulations of the photochemistry of butadiene and cyclohexadiene. The excited state is described with restricted open-shell Kohn-Sham theory. We observe cis-trans isomerizations for 1,3-butadiene and conrotatory ring opening of cyclohexadiene. The excitation of a sample of several butadiene molecules leads to the formation of an excimer. (C) 2003 American Institute of Physics.

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页码：11585 / 11590

页数：6

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