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

Authors
Rogers, DM McDouall, JJW
Citation
Dm. Rogers et Jjw. Mcdouall, CASSCF study of energies and lifetimes of temporary negative ions of CH2Br2, CHClBr2 and CCl3Br, PCCP PHYS C, 2(4), 2000, pp. 447-451
Citations number
33
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
PCCP PHYSICAL CHEMISTRY CHEMICAL PHYSICS
ISSN journal
14639076 → ACNP
Volume
2
Issue
4
Year of publication
2000
Pages
447 - 451
Database
ISI
SICI code
1463-9076(2000)2:4<447:CSOEAL>2.0.ZU;2-V
Abstract
The temporary negative ions of CH2Br2, CHClBr2 and CCl2Br are investigated using the stabilization method (based on scaling the exponents of diffuse b asis functions) and CASSCF calculations. The CASSCF energies are analytical ly continued into the complex plane to obtain the energies and lifetimes of the resonance states. It is suggested that the procedure adopted in this w ork provides a computationally simple approach to the study of quasibound t emporary negative ions. The results obtained are compared with available ex perimental data.