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Ab initio molecular calculations including spin-orbit coupling. I. Method and atomic tests

✍ Scribed by Christian Teichteil; Michel Pelissier; Fernand Spiegelmann


Publisher
Elsevier Science
Year
1983
Tongue
English
Weight
814 KB
Volume
81
Category
Article
ISSN
0301-0104

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πŸ“œ SIMILAR VOLUMES


Ab initio molecular orbital calculations
✍ L.A. Curtiss; D.J. Frurip πŸ“‚ Article πŸ“… 1980 πŸ› Elsevier Science 🌐 English βš– 618 KB

Ab uutlo molecular orbltal calculations are reported for beryllwm and magnesmm atom complcws with water. Be . OH2 and Mg OHz, .md for speaes resultmg from mscrtlon of the metal atom(s) Into tbc water molcculc. HBeOH, HhQKltf. HBcOBeH. and HhlgOhlgH

Semiempirical spin–orbit coupling calcul
✍ R. Pasternak; G. WagniΓ¨re πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 711 KB

## Abstract The molecular spin–orbit coupling operator is brought into a simplified form through a convenient choice of origin for the orbital angular momentum operator. The eigenvalue problem of the Hamiltonian that includes the spin–orbit (SOC) operator as a perturbation is solved by means of a l