Electronic Resource
New York, NY
:
Wiley-Blackwell
International Journal of Quantum Chemistry
42 (1992), S. 1237-1250
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 possiblity of creating a useful model for the electrostatic potential around the water molecule is examined from two different starting points. It is suggested that the simplest and most accurate model will have three point charges on the nuclei together with a diffuse Gaussian charge centered near the nuclear center of the charge. This will represent the lone-pair cloud, include the penetration effects, and improve the representation of the electron density. The alternative use of atomic dipoles is explored but seen to be less effective.
Additional Material:
3 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560420510
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