Theoretical study of the structure and spectra for the γ and β systems of NO

Publication date: 15 August 2017 Source:Computational and Theoretical Chemistry, Volume 1114 Author(s): Junxia Cheng, Hong Zhang, Xinlu Cheng Highly correlated ab initio calculations were performed in order to obtain an accurate determination of the γ(A2Σ+-X2П) system and β(B2П-X2П) system of the NO molecule. The multi-reference configuration interaction (MRCI) approach was used to investigate the potential energy curves and transition dipole moment curves of the γ and β systems. The potential energy curves of the three states agreed well with Rydberg-Klein-Rees (RKR) potential using aug-cc-pV5Z basis set. The active space had a significant influence on transition dipole moment curves, but it hardly effected on potential energy curves. We find that using a (4s/4πx/4πy/0δ) active space produces results significantly closer to experiment than a (4s/3πx/3πy/0δ) active space. We correctly and fully described their diffuse wave functions by the obvious balance between valence and Rydberg character of X2П, A2Σ+, and B2П states. Moreover, the Einstein A coefficient were calculated to predict the absolute intensities. The line lists were presented the intensities of γ system and β system from 296K to 6000K which included 0-0, 0-1, 0-2, 0-3, 1-0, 1-1, 1-2, and 2-0 bands. Graphical abstract

Source: Computational and Theoretical Chemistry - June 15, 2017 Category: Chemistry Source Type: research