Variational cellular method for polyatomic molecules: SiF4and SiCl4
- 1 January 1986
- journal article
- Published by IOP Publishing in Journal of Physics B: Atomic and Molecular Physics
- Vol. 19 (1) , 33-41
- https://doi.org/10.1088/0022-3700/19/1/010
Abstract
Presents the new developments in the theory and applications of the variational cellular method. The most important advance in the theory was the introduction of a continuity condition for the wavefunctions and potential at the cell boundaries. The continuity condition gave a very remarkable stability to the results for changes in the size of the angular momentum expansions. The calculated molecules were SiF4 and SiCl4, for which the ionisation potentials are better than those of the multiple-scattering or existing ab initio methods.Keywords
This publication has 8 references indexed in Scilit:
- Variational cellular method for polyatomic molecules: SF6International Journal of Quantum Chemistry, 1985
- Variational cellular method for polyatomic molecules: SiH4The Journal of Chemical Physics, 1983
- A new version of the variational cellular method for polyatomic systemsJournal of Physics B: Atomic and Molecular Physics, 1983
- SCF-X? study of the electronic structure of CF4, CCl4, CBr4, CI4, SiF4, SiCl4, SiBr4 SiI4 and GeF4Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1980
- Proof thatin density-functional theoryPhysical Review B, 1978
- Thermal conductivity Senftleben effect in NO and O2He, NO-Ar and NOHe mixturesChemical Physics, 1978
- Quantum ChemistryAnnual Review of Physical Chemistry, 1975
- A Discussion on photoelectron spectroscopy - A study of the bonding in the group IV tetrahalides by photoelectron spectroscopyPhilosophical Transactions of the Royal Society of London. Series A, Mathematical and Physical Sciences, 1970