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Calculation of ground- and excited-state potential energy curves for barium-rare gas complexes in a pseudopotential approach (1998)

Czuchaj, E. ; Rebentrost, F. ; Stoll, H. ; [weitere]

Springer

Theoretical chemistry accounts 100 (1998), S. 117-123

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Details

ISSN: 1432-2234

Schlagwort(e): Key words: Collision complexes ; Pseudopotential method ; Potential curves

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract. Adiabatic potential curves for the ground state and several low-lying excited states of the barium atom interacting with Ne, Ar, Kr and Xe have been obtained from valence ab initio configuration-interaction calculations. Atomic cores are replaced by scalar-relativistic l-dependent pseudopotentials, while core-polarization potentials are used for describing correlation contributions of the rare-gas atoms and the Ba2+ cores. Implications of the resulting potential curves for the interpretation of experimental data are discussed, together with first applications of the curves for calculating absorption profiles of the (6s 2)1S→(6p)1P Ba transition.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/s002140050372

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