Extensive theoretical studies on the low-lying electronic states of indium monochloride cation, InCl+

The global potential energy curves for the 14 low-lying doublet and quartet A-S states of InCl+ are calculated at the scalar relativistic MR-CISD+Q (multireference configuration interaction with single and double excitations, and Davidson's correction) level of theory. Spin-orbit coupling is accounted for via the state interaction approach with the full Breit-Pauli Hamiltonian, which leads to 30 Omega states. The computed spectroscopic constants of nine bound A-S states and 17 bound Omega states are in good agreement with the available experimental data. The transition dipole moments and Franck-Condon factors of selected transitions are also calculated, from which the corresponding radiative lifetimes are derived. (C) 2004 Wiley Periodicals, Inc.Chemistry, MultidisciplinarySCI(E)EIPubMed7ARTICLE1106-1132