ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Excitation energies and transition moments have been determined from a second order polarization propagator and the effect of including energy shifted denominators has been investigated. Results for Be and CH+ show a change of 2-5% for the transition moments and of 0-20% for the singlet excitation energies in a second order approach compared to a first order (time-dependent Hartree-Fock) approximation. Both Be and CH+ are triplet unstable in the time-dependent Hartree-Fock approximation. The triplet instability is removed for Be but not for CH+ in a second order polarization propagator approach.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560120406