Ab initio calculations of the structure and dynamics of the H2CO, F2CO, and Cl2CO molecules in electronically excited states

被引：0

作者：

Bataev, VA ^{[1
]}

Pupyshev, VI ^{[1
]}

Godunov, IA ^{[1
]}

机构：

[1] Moscow MV Lomonosov State Univ, Fac Chem, Moscow 119899, Russia

来源：

RUSSIAN JOURNAL OF PHYSICAL CHEMISTRY | 1999年 / 73卷 / 09期

关键词：

D O I：

暂无

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：

The potential energy surfaces of the H2CO, F2CO, and Cl2CO molecules in the lower excited singlet and triplet electronic states were studied by multiconfigurational quantum chemistry methods. The dependence of estimates of the potential barrier to inversion on the method for calculations is discussed. The theoretical and experimental estimates of inversion vibrational levels are compared.

引用

页码：1448 / 1452

页数：5

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