Molecular orbital studies on ice-II
β
D.P. Santry
π
Article
π
1974
π
Elsevier Science
π
English
β 277 KB
An attempt is made to test the CNDO/2 based theory of hydrogen bonding by using it to calculate structural parameters for the ire-11 crystal. On the basis of the close agreement between theory and experiment, it is argued that the CNDO/Z method provides a valuable approach to the theoretical study o