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The triplet He2* Rydberg states and their interaction potentials with ground state He atoms
 

Summary: The triplet He2* Rydberg states and their interaction potentials
with ground state He atoms
J. Elorantaa)
and V. A. Apkarian
Department of Chemistry, University of California, Irvine, California 92697-2025
Received 24 January 2001; accepted 20 April 2001
We report ab initio potential energy curves for the interaction of ground state He atoms with the
triplet He2* excimers. Fully converged, unrestricted, open-shell, coupled-cluster method including
singles, doubles, and perturbative treatment of triples substitutions UCCSD T is used to compute
the He2*­He potential energy curves for the a(3
u) and c(3
g) states. The internally contracted
multireference configuration interaction method ICMRCI is used to compute the potential energy
curves for a(3
u), b(3
g), d(3
u), e(3
g), f(3
u), and f(3
u) states. Where they can be

  

Source: Apkarian, V. Ara - Department of Chemistry, University of California, Irvine

 

Collections: Chemistry