Interplay between vibronic and spin-orbit couplings in 3П states of triatomic molecules using as an example the A3Пu electronic state of NCN

Abstract

A systematic study of various effects on the structure of the spectra of linear triatomic molecules in the 3P electronic states has been carried out. Paricular attention was paid to the interplay between the vibronic and spin-orbit couplings. Variational and perturbative computations at various levels of sophistication were performed for the A3Pu state of the NCN radical.

Keywords

• renner-teller effect
• spin-orbit coupling
• ab initio calculations
• variational and perturbative approaches