The resonance Raman spectrum of cyclobutene
The resonance Raman spectrum of cyclobutene
复制标题
环丁烯的共振拉曼光谱
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
M. Zgierski
中科院分区：
文献类型：
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作者：
F. Negri;G. Orlandi;F. Zerbetto;M. Zgierski
用从头算分子轨道和密度泛函理论计算了环丁烯的共振拉曼光谱的振动模。光谱分析中包括了Franck-Condon和Herzberg-Teller的贡献。结果表明，环丁烯在S1激发态的初始动力学中，分子尝试乙烯部分的顺反异构化。
The vibronic pattern of the resonance Raman spectrum of cyclobutene is simulated by ab initio molecular orbital and by density functional theory calculations. Both Franck–Condon and Herzberg–Teller contributions are included in the analysis of the spectrum. The results suggest an initial dynamics of cyclobutene in the S1 excited state in which the molecule attempts a cis–trans isomerization of the ethylene moiety.