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Intermolecular interaction coefficients using point charge models

✍ Scribed by Jonathan A. Yoffe


Publisher
Springer
Year
1979
Tongue
English
Weight
358 KB
Volume
52
Category
Article
ISSN
1432-2234

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The reliability of the point charge mode
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The reliability of modeling ions or polar molecules by point charges is investigated from the point of view of possible nonphysical variational distortions of the molecular wavefunction. Mathematical and observable-based criteria are given to monitor the extent of variational distortions. A model sy