Theoretical study of the spin-orbit coupling in the [formula omitted] state of NO

Abstract

Theoretical spin–orbit coupling (SOC) constants, Av, have been computed for the sixteen lowest vibrational levels of the X2Π ground state. For such, the SOC matrix elements of the radical NO as a function of internuclear distances are investigated by using the Breit-Pauli operator (H^SO) and internally contracted multireference configuration interaction (icMRCI) wavefunctions. Our theoretical results are in excellent agreement with the recent experimental Av values. This analysis has been extended for the A2Σ+ state to study spin–orbit coupling effects in the γ system besides its corresponding potential energy curve.