ISSN:
1432-2234
Keywords:
Key words: Symmetry-adapted perturbation theory
;
Open-shell dimers
;
Weak interatomic interactions
;
Rydberg states
;
Helium hydride
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract. Symmetry-adapted perturbation theory is extended to the (quasi) degenerate, open-shell case. The new formalism is tested in calculations of the interaction energies for a helium atom in the ground state interacting with an excited hydrogen atom. It is shown that the method gives satisfactory results if the coupling with higher Rydberg states of the dimer is small, as is the case for the A2Σ+,B2Π,E2Π,32Π, and 12Δ states of HeH. For the C2Σ+ state convergence of the method is very slow, but it can be improved by including the n=3 states in the model space.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/s002140050442
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