期刊
JOURNAL OF CHEMICAL PHYSICS
卷 119, 期 22, 页码 11585-11590出版社
AMER INST PHYSICS
DOI: 10.1063/1.1623743
关键词
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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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