Abstract

A theoretical investigation of the lowest electronic states of the molecular ion SiN⁺ has been performed via Complete Active Space Self Consistent Field (CASSCF) method with Multi Reference Configuration Interaction MRCI+Q (single and double excitations with Davidson correction) calculations. The potential energy curves of the low-lying 37 electronic states in the representation ^2s+1Λ^(+/-), up to 140000 cm^{-1 ,} have been investigated. The permanent dipole moment, the harmonic frequency ω_e, the equilibrium internuclear distance R_e, the rotational constants B_e and the electronic energy with respect to the ground state T_e have been calculated for these electronic states. The comparison between the values of the present work and those available in the literature for several electronic states shows a very good agreement. The permanent dipole moment, of the investigated 37 electronic states, have been calculated in the present work for the first time along with the investigation of nine new electronic states that have not been observed yet.

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