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:
In order to be useful for ionic crystals cluster calculations must be modified so as to simulate the crystal potential in a reasonable way. Two aspects of such calculations - the normalization of the orbitals and the construction of the coulomb potential - are analyzed in some detail. Illustrative calculations are carried out for MgO and the results are compared with experimental data and with other theoretical results.
Additional Material:
2 Tab.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560260815
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