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.


ARGON

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

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Krypton
(all calculations are performed at the CCSD(T) level)

aug-cc-pV5Z+spdfg
ECP + aug-cc-pVQZ+spdfg
fast DZ/TZ extrapolation

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Xenon
(all calculations are performed at the CCSD(T) level)

ECP + aug-cc-pVQZ+spdfg

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last update: 28 August, 2003