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Theoretical study of the ArH+ electronic states.

Authors
  • Stolyarov, Andrey V
  • Child, Mark S
Type
Published Article
Journal
Physical chemistry chemical physics : PCCP
Publication Date
Jun 07, 2005
Volume
7
Issue
11
Pages
2259–2265
Identifiers
PMID: 19785110
Source
Medline
License
Unknown

Abstract

Potential energy curves, permanent multipole and transition dipole moments were evaluated for the ground and low-lying excited electronic states of the ArH+ cation over a wide range of internuclear distance by the multireference averaged quadratic coupled cluster method (MR-AQCC). The electric dipole polarisability of the ground X 1sigma state was evaluated by the finite-field method. The permanent multipole moments and dipole polarisabilities corresponding to the ArH+ X 1sigma+ state were used to estimate quantum defect functions of the nonpenetrating d- and f-complex Rydberg states of neutral ArH molecule. The ground state dipole function and potential were tested by a simulation of intensity distributions in the rovibrational deltav = 1 bands, radiative lifetimes and rotational g-factors for the X 1sigma+ state.

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