The reliability of the point charge mode
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PΓ©ter SurjΓ‘n; JΓ‘nos G. ΓngyΓ‘n
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Article
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1994
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Elsevier Science
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English
β 667 KB
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