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:
Quasi-relativistic (QR) versions of the CNDO and Mulliken-Wolfsberg-Helmholz (MWH) semiempirical methods based on the SCF-QR-MO-LCAO method given earlier are worked out. For the CNDO method only the basic formulas and matrix element expressions are given, while for the MWH one, the parametrization as well as the basis functions and group spinor overlap integral calculation were discussed. (PtCl6)2- complex was chosen for a test calculation. The energy level values and LCAO coefficients were obtained and compared with the nonrelativistic calculations. One of the results was the occurrence of a very strong reduction of the spin-orbit interaction due to covalency. The calculation proves the semi-empirical versions of the QR-MO-LCAO method to be quite realizable in practice.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560110403
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