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:
An approximate method for the calculation of the electronic structure of molecules has been developed. The principal approximations involve freezing of the atomic core orbitals, description of the core-valence interactions by density matrix expansion techniques, and the enforcement of the core-valence orthogonality by auxiliary bases and projection operator techniques. The general principle in the approximations is their stepwise execution. Each approximation can be separately relaxed and tested for reliability. The developed computational techniques have been described. A detailed analysis for the approximations is given for LiH. Other molecular test calculations include HCl, H2S, H2Se, and H2S2 molecules. The results demonstrate the suitability of the method for molecular studies.
Additional Material:
4 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290611
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