Digitale Medien
Springer
Theoretical chemistry accounts
31 (1973), S. 311-324
ISSN:
1432-2234
Schlagwort(e):
Point charge models
;
One-electron properties
Quelle:
Springer Online Journal Archives 1860-2000
Thema:
Chemie und Pharmazie
Notizen:
Abstract Point charge models for LiH. CH4, and H2O are presented. The models preserve the correct total charge and dipole moment of the molecules. Relations between spherical Gaussian wave function values and point charge model values of a variety of one-electron molecular properties are derived. The errors inherent in some of the point charge model values are of two types: those which may be large but are easily evaluated and those which are small and diminish rapidly as the distance from the molecule increases. The models are shown to be a reliable means of calculating one-electron properties and possible uses of the models are suggested.
Materialart:
Digitale Medien
URL:
http://dx.doi.org/10.1007/BF00527558
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