Abinitiocalculations on bent-chain models of solid hydrogen fluoride
- 15 April 1987
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 35 (12) , 6403-6408
- https://doi.org/10.1103/physrevb.35.6403
Abstract
Ab initio Hartree-Fock and Mooslller-Plesset perturbation-theoretical correlation calculations have been performed on a bent hydrogen fluoride chain, modeling solid hydrogen fluoride. It has been found that the lowering of the ionization potential with respect to the monomer is a pure correlation effect, due in considerable part to third-order contributions in the case of the monomer. Finally, the influence of the second-order irreducible vertex part on the exciton binding energies is discussed.Keywords
This publication has 38 references indexed in Scilit:
- Ab initio studies on hydrogen bonded chains. I. Equilibrium geometry of the infinite, linear chain of hydrogen fluoride moleculesChemical Physics, 1980
- Ab initio studies on infinite linear hydrogen fluoride chainsChemical Physics Letters, 1976
- Ab initio crystal orbital treatment of hydrogen fluoride (HF) chainsChemical Physics Letters, 1975
- Band structure, crystal conformation, and hydrogen bond potentials for solid HFThe Journal of Chemical Physics, 1975
- The crystal structure of deuterium fluorideActa Crystallographica Section B: Structural Science, Crystal Engineering and Materials, 1975
- Hydrogen bonding in long chains of hydrogen fluoride and long chains and large clusters of water moleculesTheoretical Chemistry Accounts, 1974
- Band structure of solid HFJournal of Physics C: Solid State Physics, 1973
- Theory of Molecular Interactions. II. Molecular Orbital Studies of HF Polymers Using a Minimal Slater-Type BasisThe Journal of Chemical Physics, 1971
- Hydrogen bonded dimers and polymers involving hydrogen fluoride, water, and ammoniaJournal of the American Chemical Society, 1970
- The crystal structure of hydrogen fluorideActa Crystallographica, 1954