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:
We examine the inclusion of spin-orbit effects within the Rumer configuration interaction technique and discuss its implementation in the spectroscopic version of the intermediate neglect of differential overlap model (INDO/S-CI). An efficient strategy for calculating excitation energies, transition moments, and Mulliken populations for Rumer-adapted functions is described. As an example, results are presented for the ground and excited states of the hydrated trivalent cerium ion [Ce(H2O)9]3+, which confirm the low energy assignments to 4ƒ → 5 d transitions split by some 10000 cm-1 through spin-orbit coupling and ligand field interaction. Comparisons are made between this technique and one that we have used previously that utilizes configuration interaction over double-group adapted linear combinations of determinants.
Additional Material:
2 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560400848
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