Symmetry-adapted-cluster configuration interaction study of the doublet states of HCl+: Potential energy curves, dipole moments, and transition dipole moments

Gurin, Valerij S.; Korolkov, Mikhail V.; Matulis, Vitaly E.; Rakhmanov, Sergei K.
March 2007
Journal of Chemical Physics;3/28/2007, Vol. 126 Issue 12, p124321
Academic Journal
The electronic structure of the HCl+ molecular ion has been calculated using the general-R symmetry-adapted-cluster configuration interaction (SAC-CI) method. The authors present the potential energy curves, dipole moments, and transition dipole moments for a series of doublet states. The data are compared with the previous CASSCF and MCSCF calculations. The SAC-CI results reproduce quite well the data available in literature and extend the knowledge on the HCl+ electronic structure for several higher states. The calculated R-dependent behavior of both dipole moments and transition dipole moments for a series of bound and unbound states reveals an intricate dissociation process at intermediate distances (R>Re). The pronounced maxima in transition dipole moment (TDM) describing transitions into high electronic states (X 2Π→3 2Π, X 2Π→3 2Σ, 2 2Π→3 2Π, 3 2Π→4 2Π) occur at different interatomic separations. Such TDM features are promising for selection of excitation pathways and, consequently, for an optimal control of the dissociation products.


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