✦ LIBER ✦
CSF-based multireference coupled-pair approximation. IV. Revision of coupling term and application to Rydberg–valence avoided crossing in lowest two 1Σ+ excited states of FH molecule and lowest two 3Πg states of F2 molecule
✍ Scribed by Kiyoshi Tanaka; Tapas K. Ghosh; Takeo Sakai
- Publisher
- John Wiley and Sons
- Year
- 1999
- Tongue
- English
- Weight
- 164 KB
- Volume
- 74
- Category
- Article
- ISSN
- 0020-7608
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✦ Synopsis
A formalism of MRCPA 4 presented in the recent study of one of the Ž . authors K. T. and Mochizuki is reconsidered and coupling terms which appear in calculating excited states will be improved for the sake of guaranteeing size consistency in case of separating a molecular system into two fragments. The method is applied to calculating adiabatic potential curves of the lower three 1 ⌺ q states of the FH molecule and the lowest two 3 ⌸ states of the F molecule. They include avoided crossing between g 2
Rydberg and valence-type states.