The effect of unit cell polarity on CNDO/2 crystal...

The effect of unit cell polarity on CNDO/2 crystal calculations

Abstract

The possibility of a bias towards non-polar hydrogen bonded crystal structures in the CNDO/2 method is investigated through calculations on a variety of ice lattices. The results suggest that the suscepted bias exists.

Authors

Santry DP

Journal

Chemical Physics Letters, Vol. 52, No. 3, pp. 500–502

Publisher

Elsevier

Publication Date

December 15, 1977

DOI

10.1016/0009-2614(77)80495-8

ISSN

0009-2614

Associated Experts

David Peter Santry

Professor Emeritus, Faculty of Science

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Labels

Fields of Research (FoR)

3402 Inorganic Chemistry 34 Chemical sciences 51 Physical sciences

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