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 Lambda-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 Lambda-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.
Zou
Wenli
W
Institute of Theoretical and Computational Chemistry, and State Key Laboratory of Rare Earth Materials Chemistry and Applications, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, People's Republic of China.
Liu
Wenjian
W
D002412:Cations / Q000032:analysis / Q000737:chemistry*; D002712:Chlorides / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D004583:Electrons; D004735:Energy Transfer; D007204:Indium / Q000032:analysis / Q000737:chemistry*; D008962:Models, Theoretical; D014732:Vibration
D002412:Cations; D002712:Chlorides; D007204:Indium