Ab initiovalence bond calculations
- 1 September 1975
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 30 (3) , 703-712
- https://doi.org/10.1080/00268977500102271
Abstract
Ab initio valence bond calculations have been performed for the ground and excited states of H2S, H2S+, H2S-, SH, SH+, SH-. The dependence of calculated properties such as energy, ionization potential, dissociation energy, and dipole moment on the starting basis set, on the amount of configuration interaction and on the number of electrons explicítly included in the calculation is studied. It is found that freezing the electron core is a satisfactory approximation leading to a drastic reduction of computation time while preserving the quality of the results as compared with experiment and MO calculations. In addition, the geometry of the ground state of H2S was optimized.Keywords
This publication has 18 references indexed in Scilit:
- Influence of the basis set and convergence inab-initiovalence-bond calculationsMolecular Physics, 1975
- Ab Initio valence bond treatment of simple moleculesInternational Journal of Quantum Chemistry, 1974
- Ab initio valence bond calculations. I. MethyleneInternational Journal of Quantum Chemistry, 1973
- The first-row hydrides and influences of orbital scaling on formally charged valence bond structuresInternational Journal of Quantum Chemistry, 1973
- Orbital energies and Koopmans' theorem in open-shell Hartree-Fock theoryChemical Physics Letters, 1972
- Ab initio valence-bond calculations of H2OTheoretical Chemistry Accounts, 1972
- MO-SCF-LCAO studies of sulphur compoundsTheoretical Chemistry Accounts, 1971
- Ground state self-consistent-field wave functions and molecular properties for the isoelectronic series SiH4, PH3, H2S, and HClJournal of the American Chemical Society, 1970
- Molecular SCF Calculations for SiH4 and H2SThe Journal of Chemical Physics, 1969
- A quantum-mechanical study of the water moleculeProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1960