Nonempirical molecular orbital calculations for hydrogen bonded molecular solids: Molecular dipole and quadrupole moments for solid HF and HCl
- 15 May 1981
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 74 (10) , 5780-5784
- https://doi.org/10.1063/1.440890
Abstract
Ab initio SCF calculations, using the SCF perturbative method proposed by O’Shea and Santry, with a 3‐21G basis set are reported by solid HF and HCl. It is found that the convergence of the perturbative series is slightly better than that for the corresponding CNDO theory. The calculated changes in the molecular dipole and quadrupole moments, induced by the crystal interactions, are found to be about 20% of their free molecule values.Keywords
This publication has 9 references indexed in Scilit:
- Experimental electron density distributions of hydrogen bonds. High-resolution study of α-oxalic acid dihydrate at 100 KActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1980
- Self-consistent molecular orbital methods. 21. Small split-valence basis sets for first-row elementsJournal of the American Chemical Society, 1980
- Application of SCF perturbation theory to molecular calculationsTheoretical Chemistry Accounts, 1976
- The crystal structure of deuterium fluorideActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1975
- Non-empirical molecular orbital theory of the electronic structure of molecular crystalsTheoretical Chemistry Accounts, 1975
- Molecular orbital studies on ice-IIChemical Physics Letters, 1974
- Molecular-Orbital Theory for Infinite Systems: Self-Consistent Field Perturbation Treatment of Hydrogen-Bonded MoleculesThe Journal of Chemical Physics, 1971
- Crystal Structure and the Lower Phase Transition in Solid Deuterium BromideNature, 1968
- New Developments in Molecular Orbital TheoryReviews of Modern Physics, 1951