Dill, J. D., Allen, L. C., Topp, W. C., Pople, J. A. (1975) Systematic Study of 9 Hydrogen-Bonded Dimers Involving Nh3, Oh2, and Hf. Journal of the American Chemical Society, 97 (25). pp. 7220-7226.
DOI: 10.1021/ja00858a004
Abstract
The nine H-bonded dimers of NH3, OH2, and HF have been calculated by ab initio molecular orbital theory at the 6-31G* level with geometry optimization. Calculated dimerization energies (kilocalories/mole) are: H3N⋯HNH2, 2.9; H3N⋯HOH, 6.5; H3N⋯HF, 12.2; H2O⋯HNH2, 2.8; H2O⋯HOH, 5.6; H2O⋯HF, 9.2; HF⋯HNH2, 2.6; HF⋯HOH, 4.0; HF⋯HF, 5.9. Energies and geometries are compared with available experimental and ab initio values from the literature.
| Item Type: | Paper |
|---|---|
| Subjects: | Investigative techniques and equipment |
| CSHL Authors: | |
| Communities: | Cold Spring Harbor Laboratory of Quantitative Biology |
| Depositing User: | Elizabeth Pessala |
| Date: | 1975 |
| Date Deposited: | 31 Jan 2019 15:16 |
| Last Modified: | 31 Jan 2019 15:16 |
| URI: | https://repository.cshl.edu/id/eprint/37606 |
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