Journal article
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 1977
DOI
10.1016/0009-2614(77)80495-8
ISSN
0009-2614