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