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

Abstract

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.

Ab initio calculations on potential energy curves and radiative lifetimes for the band systems A2Π–X2Σ+ of magnesium monohalides MgX (X=F, Cl, Br, I)

“…The total emission transition probability is given by the total Einstein A m 0 coefficient, which has been obtained by the expression [36]. …”

Ab initio study on the low-lying excited states of gas-phase PH+ cation including spin–orbit coupling

“…Based on the calculated TDMs, the radiative lifetimes of the selected vibrational level v' has been computed by the following formula [25,26]:…”

Extensive ab initio study of the electronic states of SCl including spin-orbit coupling

“…As in our previous work, 1,2 we used the internally contracted multireference configuration interaction with single and double excitations plus Davidson correction [11][12][13] ͑MR-CISD+ Q͒ for single point energy calculations. At the present time, MR-CISD+ Q is still the most stable and reliable method for high accuracy calculation of electronic state structure, [14][15][16] especially for large bond length problems. PECs and spectroscopic constants were fitted after considering the avoided crossing rule between states of the same symmetry.…”