Berlin 2001 – scientific programme

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MO: Molekülphysik

MO 12: Posters Friday: Spectroscopy

MO 12.28: Poster

Friday, April 6, 2001, 12:30–15:00, AT3

SPECTROSCOPY OF DIATOMIC MOLECULES: ALKALI DIMERS CALCULATIONS WITH ACCOUNT OF RELATIVISTIC EFFECTS — •Sergey Ambrosov¹, Yury Kruglyak², and Valentina Kozlovskaya² — ¹Inst.Appl.Math.OHMI,P.O.Box 108, Odessa-9, 65009, Ukraine — ²Comp.Dept.,OHMI,P.O.Box 116, Odessa-9, 65009, Ukraine

Within formally exact perturbation theory with model potential zeroth approximation it has been carried out the calculation of the potential curves for diatomic alkali dimers (Li, Na, K, Cs, Fr). The high-order contributions (due polarization interaction and mutual screening of above core valence quasi-electrons) are accounted effectively with the use of a new ab initio functionals. A generalized semiempirical model of the Cohen-Schneider type is used for treating the spin-orbit coupling effects. A new effect of giant splitting for Cs and Fr dimer 2P state due to the spin-orbit interaction has been calculated. There are presented the results of calculation for spectroscopic constants (excitation energy, rotation and vibration constants) of Rydberg states for sodium and caesium dimers. Detailed comparison with other theoretical and experimental data is carried out. We also propose a new fundamental approach to the correct construction of the effective optimal one-quasi-electron relativistic representation for molecules New representation generates the optimal basis for structure calculations