Model pseudopotential open-shell LCAO-MO-SCF calculations on alkali metal trimers
- 1 April 1975
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 29 (4) , 1109-1116
- https://doi.org/10.1080/00268977500100941
Abstract
The Roothaan open-shell LCAO-MO-SCF method was coupled with the Simons model potential in calculations of internuclear distances and ionization potentials for Li3, Na3, K3, Rb3, and Cs3 taking core polarization into account.Keywords
This publication has 15 references indexed in Scilit:
- The symmetric group and the method of diatomics in molecules: an application to small lithium clustersProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1973
- A pseudo-hamiltonian model for small alkali metal clustersMolecular Physics, 1972
- Further consideration of the estimation of spectroscopic trends by a perturbation method using Hellmann pseudopotentialsJournal of Molecular Spectroscopy, 1972
- New Model Potential for Pseudopotential CalculationsThe Journal of Chemical Physics, 1971
- Potential curves of alkali diatomic molecules and the origins of bonding anomaliesChemical Physics Letters, 1970
- The ionization potentials of clustered alkali metal atomsJournal of Physics B: Atomic and Molecular Physics, 1969
- Self-Consistent Field Theory for Open Shells of Electronic SystemsReviews of Modern Physics, 1960
- New Method for Calculating Wave Functions in Crystals and MoleculesPhysical Review B, 1959
- Energy-Band Interpolation Scheme Based on a PseudopotentialPhysical Review B, 1958
- Über eine vereinfachte Formulierung der Besetzungsvorschrift der Quantenzustände von Atomen und deren Anwendung zur Bestimmung der AtomtermeThe European Physical Journal A, 1941