Theoretical Calculation of the Potential Curves of the Be2 Molecule
- 15 December 1967
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 47 (12) , 4972-4978
- https://doi.org/10.1063/1.1701748
Abstract
The low-lying electronic states of the Be2 molecule have been examined using MO SCF CI with a basis set of elliptical orbitals. The ground state of the molecule was found to be repulsive in the best calculation. The excited states all seem to be bound with potential curves similar to that predicted for Be2+. Two new techniques for improving the convergence of configuration interaction are introduced and applied to the ground-state calculation.Keywords
This publication has 10 references indexed in Scilit:
- Electronic Structure of the B2 MoleculeThe Journal of Chemical Physics, 1967
- Atomic Bethe-Goldstone Equations. I. The Be AtomPhysical Review B, 1967
- A Natural Orbital Based Energy Calculation for Helium Hydride and Lithium HydrideThe Journal of Physical Chemistry, 1966
- Electronic Structure of C2The Journal of Chemical Physics, 1966
- Simple Basis Set for Molecular Wavefunctions Containing First- and Second-Row AtomsThe Journal of Chemical Physics, 1964
- Studies in Molecular Structure. VII. Limited Configuration Interaction for Selected First-Row DiatomicsThe Journal of Chemical Physics, 1962
- Studies in Molecular Structure. V. Computed Spectroscopic Constants for Selected Diatomic Molecules of the First RowThe Journal of Chemical Physics, 1961
- Studies in Molecular Structure. II. LCAO-MO-SCF Wave Functions for Selected First-Row Diatomic MoleculesReviews of Modern Physics, 1960
- The Beryllium MoleculePhysical Review B, 1932
- Valence Forces in Lithium and BerylliumPhysical Review B, 1931