Ab-initio potential energy functions for scattering from energy-partitioned Ab-initio SCF intermolecular energies plus dispersion
β Scribed by Joyce J. Kaufman
- Publisher
- John Wiley and Sons
- Year
- 2009
- Tongue
- English
- Weight
- 103 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0020-7608
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
Ab initio calculations have been carried out, over an extended range of relative distances and geometries, to obtain the SCF potential energy surface that describes the ground-state interaction between H+ and the CO2 molecular target treated as a rigid rotor. Various aspects of the forces are discus
## Abstract A procedure is outlined which allows an estimation of molecular energies both for a finite basis set including polarization functions and for the HartreeβFock limit. It is shown that the orbital error of a given minimal basis is covered to a certain relatively constant percentage by an
Sixteen low-lying electronx states of NaLi arc investigated by SCF/~alence CI calculations including core polarization effects by means of an effective potential. Spectroscopic constants arc obtained with estimated uncertainties of AR, G 0.01 A, awe E 0.6 cm-' and nD, < 80 cm-' \_ f-rom a comparison