Symmetry-adapted-cluster configuration interaction study of the doublet states of HCl+: potential energy curves, dipole moments, and transition dipole moments.
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>R(e)). The pronounced maxima in transition dipole moment (TDM) describing transitions into high electronic states (X (2)Pi-->3 (2)Pi, X (2)Pi-->3 (2)Sigma, 2 (2)Pi-->3 (2)Pi, 3 (2)Pi-->4 (2)Pi) 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.
Gurin
Valerij S
VS
Physico-Chemical Research Institute, Belarusian State University, Leningradskaya Street 14, 220050 Minsk, Belarus.
Korolkov
Mikhail V
MV
Matulis
Vitaly E
VE
Rakhmanov
Sergei K
SK