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乙烯酮X̃(2)B1 ← X̃(1)A1光电离的非谐弗兰克-康登因子

Anharmonic Franck-Condon Factors for the X̃(2)B1 ← X̃(1)A1 Photoionization of Ketene.

作者信息

Rauhut Guntram

机构信息

University of Stuttgart , Institute for Theoretical Chemistry, Pfaffenwaldring 55, 70569 Stuttgart, Germany.

出版信息

J Phys Chem A. 2015 Oct 15;119(41):10264-71. doi: 10.1021/acs.jpca.5b06922. Epub 2015 Oct 5.

DOI:10.1021/acs.jpca.5b06922
PMID:26418552
Abstract

The X̃(2)B1 ← X̃(1)A1 photoelectron spectra of ketene and its doubly deuterated isotopologue have been computed from correlated vibrational wave functions as determined from vibrational configuration interaction theory relying on multidimensional Born-Oppenheimer potential energy surfaces being obtained from explicitly correlated coupled-cluster calculations. Duschinsky effects were accounted for in all cases. Excellent agreement with available experimental data was achieved.

摘要

利用基于显式相关耦合簇计算得到的多维玻恩-奥本海默势能面，通过振动组态相互作用理论确定的相关振动态波函数，计算了乙烯酮及其双氘代同位素分子从X̃(1)A1到X̃(2)B1的光电子能谱。所有情况下均考虑了杜什金斯基效应。计算结果与现有实验数据取得了很好的吻合。

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