A b i n i t i o calculations of the 3Σg+ and 3Σu+ states of singly excited Ar2
Authors:
- 15 April 1976
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 64 (8) , 3291-3295
Abstract
CI calculations were performed for the 3Σg+ and 3Σu+ excimer states of Ar2 using molecular orbitals determined by MCSCF calculations. The 3Σg+ state has a small barrier and shallow well, as expected from analogy with other rare gas dimers. The deeply bound 3Σu+ potential curve has a well depth of 0.68 eV at an internuclear separation of 4.59 ao. Elastic scattering on these curves was calculated and compared with experimental data. The primary rainbow from the 3Σu+ state is found to be in excellent agreement with observation.Keywords
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