Ab initio CI calculations on potential energy curves of low-lying states of BrF and its cation including spin–orbit coupling
✍ Scribed by Li, Rui; Zhang, Xiaomei; Feng, Wei; Jiang, Yuanfei; Fei, Dehou; Jin, Mingxing; Yan, Bing; Xu, Haifeng
- Book ID
- 122322250
- Publisher
- Elsevier
- Year
- 2014
- Tongue
- English
- Weight
- 1010 KB
- Volume
- 1032
- Category
- Article
- ISSN
- 2210-271X
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## Abstract __Ab initio__ calculations on the low‐lying electronic states of SiF^+^ are performed using the internally contracted multireference configuration interaction method with the Davidson correction and entirely uncontracted aug‐cc‐pV5Z basis set. The effects of spin‐orbit coupling are acco
Multi-reference configuration interaction calculations are carried out for the three lowest states, X \*Z+, A \*IT and B ?Z+, of the HeAr+ ion. The spin-orbit interaction between the Born-Oppenheimer states X ?Z+ and A 21T is calculated up to second order by employing the Breit-Pauli Hamiltonian. Th