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:
The all-valence INDO method has been modified for the inclusion of spin-orbit coupling effects. In the method presented, the Hamiltonian includes spin-orbit coupling and the basis set constitutes the singlet and triplet determinental wave functions constructed from molecular orbitals resulting from nonrelativistic calculations. Eigenvectors obtained are later used for the evaluation of transition probabilities among different states. The results presented include lifetimes of different states of organic molecules and transition energies for halogen molecules and they are in a good agreement with experimental results. © 1992 John Wiley & Sons, Inc.
Additional Material:
6 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560440512
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