Hydrogen bonding in clusters and molecular crystals
- 1 June 1981
- journal article
- research article
- Published by Wiley in International Journal of Quantum Chemistry
- Vol. 19 (6) , 1113-1119
- https://doi.org/10.1002/qua.560190620
Abstract
Ab initio calculations on the Hartree–Fock level are used to study the effects of cooperativity in ternary complexes and in infinite chains on the example of hydrogen fluoride. SCF energy partitioning demonstrates that polarization forces dominate three‐body energies in these aggregates. The crystal orbital method is applied to investigate the structural differences between dimers and molecular crystals.Keywords
This publication has 16 references indexed in Scilit:
- Nonadditivity of interaction in water trimersInternational Journal of Quantum Chemistry, 1980
- On the origin of three-body potentials in clusters of polar molecules and ionsChemical Physics Letters, 1979
- A note on the AB initio calculation of intermolecular potentials: the HF dimerChemical Physics Letters, 1979
- The theory of intermolecular force - survey of resultsPublished by Walter de Gruyter GmbH ,1979
- Ab initio studies on infinite linear hydrogen fluoride chainsChemical Physics Letters, 1976
- A new energy decomposition scheme for molecular interactions within the Hartree‐Fock approximationInternational Journal of Quantum Chemistry, 1976
- The crystal structure of deuterium fluorideActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1975
- Ab initio calculations on intermolecular forces. III. Effect of electron correlation on the hydrogen bond in the hydrofluoric acid dimerJournal of the American Chemical Society, 1974
- L'Étude Théorique des Systèmes Périodiques. II. La Méthode LCAO-SCF-COInternational Journal of Quantum Chemistry, 1967
- Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional CasePhysical Review B, 1967