Journal article
Molecular orbital studies on ice-II
Abstract
An attempt is made to test the CNDO/2 based theory of hydrogen bonding by using it to calculate structural parameters for the ice-II crystal. On the basis of the close agreement between theory and experiment, it is argued that the CNDO/2 method provides a valuable approach to the theoretical study of hydrogen bonding in real physically realizable systems.
Authors
Santry DP
Journal
Chemical Physics Letters, Vol. 27, No. 4, pp. 464–466
Publisher
Elsevier
Publication Date
8 1974
DOI
10.1016/0009-2614(74)80281-2
ISSN
0009-2614