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Ab initio spin-orbit calculations on the lowest states of the nickel dimer

✍ Scribed by Cheskidov, Alexander V.; Buchachenko, Alexei A.; Bezrukov, Dmitry S.


Book ID
118035380
Publisher
American Institute of Physics
Year
2012
Tongue
English
Weight
451 KB
Volume
136
Category
Article
ISSN
0021-9606

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Ab initio calculations on the three lowe
✍ Joop H. Van Lenthe; Paul J.A. Ruttink πŸ“‚ Article πŸ“… 1978 πŸ› Elsevier Science 🌐 English βš– 452 KB

Ab initio calculations were performed for the three lowest lying states of HO:. The ground state was found to be a bend 3A" state. The fust excited 'A' state cannot appropriately be descriied by a single determinant, therefore a MC SCF calculation was employed.