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All-valence MO study of hydrogen bonding in water |
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| Authors: | Henryk Chojnacki |
| Affiliation: | (1) Department of Physical Chemistry, Technical University, Wyb. Wyspia!["nacute"]("/content/ur87273246m67920/xlarge324.gif") skiego 27, Wroc!["lstrok"]("/content/ur87273246m67920/xlarge322.gif") aw, Poland |
| Abstract: | Theoretical hydrogen bond energies and proton barriers for water dimer and trimer calculated by semiempirical all-valence MO methods have been compared. The results of CNDO/2 and INDO calculations are more adequate than those obtained by the MINDO/1 approach. |
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