Calculation of ground- and excited-state potential energy curves for barium-rare gas complexes in a pseudopotential approach |
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Authors: | E. Czuchaj F. Rebentrost H. Stoll H. Preuss |
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Affiliation: | Max-Planck-Institut für Quantenoptik, D-85748 Garching near Munich, Germany, DE Institut für Theoretische Chemie, Universit?t Stuttgart, Pfaffenwaldring 55, D-70550 Stuttgart, Germany, DE
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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. Received: 7 April 1998 / Accepted: 27 July 1998 / Published online: 12 October 1998 |
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Keywords: | : Collision complexes Pseudopotential method Potential curves |
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