Berlin 2001 – wissenschaftliches Programm
Bereiche | Tage | Auswahl | Suche | Downloads | Hilfe
MO: Molekülphysik
MO 12: Posters Friday: Spectroscopy
MO 12.19: Poster
Freitag, 6. April 2001, 12:30–15:00, AT3
THEORETICAL PREDICTION OF A ← X and B1 ← X SPECTRA OF Zn - RARE GAS van der WAALS MOLECULES — •E. Czuchaj and M. Krośnicki — Institute of Theoretical Physics and Astrophysics, University of Gdańsk, Wita Stwosza 57, 80-952 Gdańsk, Poland
Excitation spectra arising from A30+ ← X10+ and B31 ← X10+ electronic transitions in the Zn-rare gas (RG) van der Waals molecules are calculated using the ab initio theoretical potential curves for these species. In the calculations, Zn20+ and RG8+ cores are simulated by energy-consistent pseudopotentials which also account for scalar-relativistic effects and spin-orbit (SO) interaction within the valence shell. Potential energies in the Λ S coupling scheme have been obtained by means of complete-active-space multiconfiguration self consistent-field (CASSCF)/complete-active-space multireference second-order perturbation theory (CASPT2) calculations with a total 28 correlated electrons, while the SO matrix has been computed in a reduced CI space restricted to the CASSCF level. The radial Schrödinger equation for nuclear motion was solved numerically with the calculated potentials to evaluate the corresponding vibrational levels and radial wavefunctions for the ground X10+ and excited A30+ and B31 states of the Zn-RG complexes. The calculated Franck-Condon factors yield information on relative intensities of the vibrational bands generated by A30+ ← X10+ and B31 ← X10+ transitions. Contrary to experiment, the present calculations have predicted A ← X and B1 ← X vibrational bands for Zn-RG species analogically as for Cd-RG and Hg-RG.