Extensive ab initio calculation on low-lying excited states of SiN+ cation including spin-orbit coupling
College of Physics and Electronic Engineering, Henan Normal University, Xinxiang 453007, P.R. China
Received: 7 August 2014
Received in final form: 26 December 2014
Published online: 3 March 2015
Electronic structures and transition properties of the SiN+ molecule are investigated by performing ab initio calculations based on scalar relativistic multireference configuration interaction (MRCI) method plus Davidson correction (+Q). The potential energy curves (PECs) for the 22 Λ-S electronic states of the SiN+ are obtained. The spectroscopic constants of the bound states are determined, where good agreements with the available spectroscopic data are achieved. Spin-orbit coupling (SOC) effect is introduced via the state interaction approach with the full Breit-Pauli Hamiltonian operator for the state X3Σ−, a3Π, 5Σ− and 5Π. This is the first time that SOC calculation has been carried out on the SiN+. The four states split into 15 Ω states after the consideration of the SOC effect. The SOC effect, leading to some avoided crossings, is found to be substantial for the SiN+. Moreover, the transition dipole moments (TDMs) and Franck-Condon factors are derived. Finally, the corresponding radiative lifetimes of the a3Π1 state are evaluated.
Key words: Molecular Physics and Chemical Physics
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag 2015