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.
Model potential calculations of potential energies of excited states of Li+2
β Scribed by C. Bottcher; A. Dalgarno
- Publisher
- Elsevier Science
- Year
- 1975
- Tongue
- English
- Weight
- 530 KB
- Volume
- 36
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
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 that high accuracy hss been achieved at intennedkte and Ixge sepam-Lions. Ar! analysis of the long range behaviour is presented.
π SIMILAR VOLUMES
The potential curves of some excited electronic states of Liz leading to dissociation fragments up to Lif(ls)'+ Li\*(l#(3d) have been calculated with a frozen core method for nuclear separations between 2 and 20 bohr. Six curves are found to be binding, the first four 'Ez and two \*IT,, states: four
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