A method for calculating effective charges in the water molecule

A method for calculating the effective charges of the hydrogen, oxygen, and nitrogen atoms in the water and ammonia molecules in the crystalline state was developed.

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Bibliographic Details
Published in:Russian Journal of Physical Chemistry A 2009-02, Vol.83 (2), p.265-269
Main Authors: Putintsev, D. N., Putintsev, N. M.
Format: Article
Language:English
Subjects:
Chemistry
Chemistry and Materials Science
Physical Chemistry
Structure of Matter and Quantum Chemistry
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Summary:A method for calculating the effective charges of the hydrogen, oxygen, and nitrogen atoms in the water and ammonia molecules in the crystalline state was developed.
ISSN:0036-0244
1531-863X
DOI:10.1134/S0036024409020204