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The modified all‐valence INDO method with the inclusion of spin–orbit coupling
Author(s) -
Roszak S.,
Lipiński J.
Publication year - 1992
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560440512
Subject(s) - spin–orbit interaction , valence (chemistry) , inclusion (mineral) , coupling (piping) , chemistry , molecular physics , physics , materials science , condensed matter physics , quantum mechanics , mineralogy , composite material
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.