CASSCF study of energies and lifetimes of temporary negative ions of CH2Br2, CHClBr2 and CCl3Br

被引：8

作者：

Rogers, DM ^{[1
]}

McDouall, JJW ^{[1
]}

机构：

[1] Univ Manchester, Dept Chem, Manchester M13 9PL, Lancs, England

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2000年 / 2卷 / 04期

关键词：

D O I：

10.1039/a907834g

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 temporary negative ions of CH(2)Br(2), CHClBr(2) and CCl(2)Br are investigated using the stabilization method (based on scaling the exponents of diffuse basis functions) and CASSCF calculations. The CASSCF energies are analytically continued into the complex plane to obtain the energies and lifetimes of the resonance states. It is suggested that the procedure adopted in this work provides a computationally simple approach to the study of quasibound temporary negative ions. The results obtained are compared with available experimental data.

引用

页码：447 / 451

页数：5

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