Molecular orbital studies on ice-II
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D.P. Santry
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Article
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1974
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Elsevier Science
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English
โ 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