Spin-orbit effects in the ground X2Π state and two low-lying excited valence states B2Π and L′2Φ for NO
Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, P.R. China
2 School of Civil Engineering and Transportation, South China University of Technology, Guangzhou, Guangdong 510640, P.R. China
Received: 11 May 2011
Received in final form: 29 June 2011
Published online: 11 October 2011
The potential energy curves and spectroscopic constants Be, ωe, ωeχe, αe, De of the six Ω states (X2Π1/2, 3/2, B2Π1/2, 3/2 and L′2Φ5/2, 7/2) of the NO radical molecule were calculated using spin-orbit multi-configuration quasi-degenerate perturbation theory (SO-MCQDPT). The spin-orbit coupling effect was considered via the state interaction approach with the full Breit-Pauli Hamiltonian. The spin-orbit splitting energy between the X2Π1/2 and X2Π3/2 states of the NO radical is 129.61 cm-1, which agrees reasonably well with the experimental value of 123.13 cm-1. For the B2Π1/2, 3/2 states, the spin-orbit coupling (SOC) splitting energy is 35.99 cm-1, the corresponding experimental value is 31.7 cm-1. The SOC splitting value of the L′2Φ5/2, 7/2 states was calculated to be 103.2 cm-1. The spectroscopic constants Re, ωe, ωeχe, Be, αe, De are in reasonable agreement with available experimental and theoretical data for the six Ω states.
© EDP Sciences, Società Italiana di Fisica and Springer-Verlag 2011