EGAS41 - Swansea University

41 st EGAS CP 112 Gdańsk 2009
Theoretical study of the vibrational and electronic structure of
the KLi dimer
̷L. Mi¸adowicz 1 , P. Jasik 2,∗ , J.E. Sienkiewicz 2
1 Students’ Scientific Group of Physics, Faculty of Applied Physics and Mathematics, Gdańsk
University of Technology, ul. Gabriela Narutowicza 11/12, 80-233 Gdańsk, Poland
2 Department of Theoretical Physics and Quantum Information, Faculty of Applied Physics and
Mathematics, Gdańsk University of Technology, ul. Gabriela Narutowicza 11/12, 80-233
Gdańsk, Poland
∗ Corresponding author: p.jasik@mif.pg.gda.pl,
Alkali homo- and heteronuclear dimers have attracted attention of experimentalists and
theoreticians for many years. Nowadays, cold molecular physics and chemistry are based
mainly on these molecules. We report theoretical study of the vibrational and electronic
structure of the KLi dimer. All calculated adiabatic potential energy curves are performed
by means of the MOLPRO program package [1]. We present singlet and triplet, Σ, Π
and ∆ electronic states, which correlate to ground and several low-lying excited atomic
asymptotes. Spectroscopic parameters for all states are also determined. We present
comparisons between our results and other theoretical and experimental ones [2-4]. To
calculate with very high precision our long range adiabatic potential energy curves of the
KLi dimer, we use multiconfigurational self-consistent field/complete active space selfconsistent
field (MCSCF/CASSCF) method and multi-reference configuration interaction
(MRCI) method.
References
[1] MOLPRO is a package of ab initio programs written by H.-J. Werner, P.J. Knowles,
R. Lindh, F.R. Manby, M. Schütz, P. Celani, T. Korona, A. Mitrushenkov, G. Rauhut,
T.B. Adler, R.D. Amos, A. Bernhardsson, A. Berning, D.L. Cooper, M.J.O. Deegan, A.J.
Dobbyn, F. Eckert, E. Goll, C. Hampel, G. Hetzer, T. Hrenar, G. Knizia, C. Köppl, Y.
Liu, A.W. Lloyd, R.A. Mata, A.J. May, S.J. McNicholas, W. Meyer, M.E. Mura, A. Nicklaß,
P. Palmieri, K. Pflüger, R. Pitzer, M. Reiher, U. Schumann, H. Stoll, A.J. Stone, R.
Tarroni, T. Thorsteinsson, M. Wang, A. Wolf
[2] S. Rousseau, A.R. Allouche, M. Aubert-Frécon, S. Magnier, P. Kowalczyk, W. Jastrzȩbski,
Chem. Phys. 247, 193 (1999)
[3] H. Salami, A.J. Ross, P. Crozet, W. Jastrzȩbski, P. Kowalczyk, R.J. Le Roy, J. Chem.
Phys. 126, 194313 (2007)
[4] Z. Jȩdrzejewski-Szmek, D. ̷Lubiński, P. Kowalczyk, W. Jastrzȩbski, Chem. Phys. Lett.
458, 64 (2008)
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