ISSN:
0020-7608
Schlagwort(e):
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Quelle:
Wiley InterScience Backfile Collection 1832-2000
Thema:
Chemie und Pharmazie
Notizen:
We examine the effect on calculated oscillator strengths for electronic transitions caused by reintroducing the nodes of valence orbitals in effective core methods through a simple Schmidt orthogonalization. This refinement is then tested within the Intermediate Neglect of Differential Overlap (INDO) model, a valence orbital only model, in both configuration interaction and Random-Phase Approximation (RPA) calculations. It is shown that the differences in oscillator strengths calculated using the dipole-length and dipole-velocity formulations are reduced somewhat for π → * transitions and significantly for n → π* transitions. The oscillator strengths calculated from the dipole-length formalism by the RPA model are in best accord with experiment. © 1992 John Wiley & Sons, Inc.
Zusätzliches Material:
5 Ill.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1002/qua.560440843
