Structure and dynamics of conformationally non-rigid molecules in excited electronic states:: Ab initio calculations of the R2CO (R = H, F, Cl)

被引：12

作者：

Bataev, VA ^{[1
]}

Pupyshev, VI ^{[1
]}

Godunov, IA ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 481卷

关键词：

excited states; barrier to inversion; CASSCF; carbonyl compounds;

D O I：

10.1016/S0022-2860(98)00813-8

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：

Potential energy surfaces of electonically excited H2CO (S-1, T-1), F2CO (S-1), and Cl2CO (S-1) molecules are investigated by means of multiconfigurational ab initio approaches. The theoretical estimations of inversion barrier heights calculated by different ab initio method and the relative energies of inversion vibrational levels are compared to the experimental data. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：263 / 267

页数：5

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