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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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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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Digitale Medien

An application of correlation energy density functionals to atoms and molecules (1986)

Savin, A. ; Stoll, H. ; Preuss, H.

Springer

Theoretical chemistry accounts 70 (1986), S. 407-419

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ISSN: 1432-2234

Schlagwort(e): Correlation energy ; Density functional ; First-row atoms ; First-row hydrides ; First-row dimers

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract Four density functionals — including that recently introduced by Perdew ((1986) Phys Rev B33: 8822)—are tested for first-row atoms, hydrides and dimers. Calculated contributions of the correlation energy to the ionization potentials and electron affinities of atoms and to the dissociation energies of molecules are compared with “empirical” values which were reevaluated for this purpose. An improvement over Hartree-Fock is found in all cases if the self-interaction or the gradient correction are included in the density functional, although there is a rather large variation in the accuracy of the predictions.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00531922

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