Molecular orbital studies on ice-II

✍ Scribed by D.P. Santry

• Book ID: 103012153
• Publisher: Elsevier Science
• Year: 1974
• Tongue: English
• Weight: 277 KB
• Volume: 27
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(74)80281-2

✦ Synopsis

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 of hydrogen bonding in real physically reahzable systems.