The PCILO method has been applied to studying the nature of hydrogen bonding in water oligomers. The variation of the hydrogen bond energy as a function of 0 . ..H distance as well as the deviation of the proton from a linear position is investigated. This variation could be represented by a simple
All-valence MO study of hydrogen bonding in water
β Scribed by Henryk Chojnacki
- Publisher
- Springer
- Year
- 1971
- Tongue
- English
- Weight
- 138 KB
- Volume
- 22
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
A double zeta quality SCF-MO calculation is reported for the C6H6...HF complex. The hydrogen bond distance and strength are reported together with various one-electron properties. Changes in electron distribution on complex formation are discussed. The likely accuracy of the results is inferred f
Large basis set gaussian orbital SCF-MO calculations including geometry optimization are reported for the hydrogen bonded complex oxirane...HF. R,(O... H) is predicted to be 181.2 pm, D,(O... H) is predicted to be 34.6 kJ mol-1 and the change in dipole moment on complex formation is predicted to be