Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
8 (1974), S. 263-266
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 two-center core-electron attraction integral VAB in zero-differential overlap semiempirical MO methods is examined. It is concluded that core-valence orthogonality and valence symmetrical orthogonalization effects must be considered, and that these effects provide justification for the CNDO/2 approximation VAB = ZBγAB.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560080213
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