Detailed calculations of the interaction potentials oFs:veral electronic states of the Li; molecule have been czkd out in which t'nc mclecule is described as a sir& electron moving in the field of two polarizd~le COICS-. Comparison with the ab initio mnny-dectron calculations of Michels su\_gests th
Molecular properties of Li2+ from model potential calculations
β Scribed by C.J. Cerjan
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 303 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
Tile conszructive model potential approach of Bottcher and Daigarno is used in tie c~cui3tion of some molecular propcrtks of two electronic statcn, z '; nnd 'IT,, of Li: at several internuclear distances. The results agree well with ab initio calculations.
π SIMILAR VOLUMES
The properties of supercritical fluid carbon dioxide were predicted satisfactorily by molecular dynamics simulations using a model potential from ab initio calculations. The model potential was obtained from the interaction energies of dimers calculated at the MP2/6-311 + G(2df)-level. The pressures
## Abstract The natural atomic orbital/point charge (NAOβPC) model based upon the AM1 wave function has been developed to calculate molecular electrostatic potentials (MEPs). Up to nine point charges (including the core charge) are used to represent heavy atoms. The positions and magnitudes of the