Rovibronic energies of Rg2 calculated ab initio
Below, tables of rovibronic energy levels are given for Ar2, Kr2, and Xe2. The energy levels are calculated using several ab initio potential energy curves by P. Slavicek and P. Hobza (J. Heyrovsky Institute of Physical Chemistry, Prague, Czech Republic). Details on the ab initio calculations and some more spectroscopic data on the rare-gas dimers are given in
J. Chem. Phys. 119 (2003) 2102
P. Slavicek, R. Kalus, P. Paska, I. Odvarkova, P.
Hobza, and A. Malijevsky
State-of-the-art correlated ab initio potential
energy curves for heavy rare gas dimers: Ar2, Kr2, and Xe2.
All energies are given in cm-1.
CCSD(T), aug-cc-pV6Z+spdfg |
CCSD(T), aug-cc-pV5Z+spdfg + core correction |
CCSD(T), aug-cc-pV6Z+spdfg + core correction |
CCSDT, aug-cc-pV6Z+spdfg + core correction |
fast DZ/TZ extrapolation |
Krypton
(all calculations are performed at the CCSD(T) level)
aug-cc-pV5Z+spdfg |
ECP + aug-cc-pVQZ+spdfg |
fast DZ/TZ extrapolation |
Xenon
(all calculations are performed at the CCSD(T) level)
ECP + aug-cc-pVQZ+spdfg |
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last update:
28 August, 2003
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