The MC SCF procedure is utilized to determine the potential energy curves of the first two states of He; and to determine the spectroscopic constants of the ground state. The resulting spectroscopic constants are in significantly better agreement with experiment than are the predictions of prior the
Theoretical study of the 2Σu+ and 2Σg+ states of Li2− and Na2−
✍ Scribed by K.K. Sunil; K.D. Jordan
- Publisher
- Elsevier Science
- Year
- 1984
- Tongue
- English
- Weight
- 546 KB
- Volume
- 104
- Category
- Article
- ISSN
- 0009-2614
No coin nor oath required. For personal study only.
✦ Synopsis
Ab initio ~.kulations are performed 10 obtiin potenti energy curves for the X lx', state of Liz and Na_. and the >; 2~; and A 'C; Ufcs of their anions The A 'Xi 31; curves are fwund IO mtersect the X 'z~>!z curves at lo\ ener~res and are expected to phy ;! mtljor role in the e-+ hlz -hl-+ 11 process.
📜 SIMILAR VOLUMES
The electric dipole transition moments of the He; molecular ion between its two lowest 'X: states and its first six excited %+ states are computed at various internuclear distances between 0.8 and 4.0 a,. The results are obtained with two different A0 ba8sis sets at the multireference CI level of tr