## Theoretical study of spectral parameters for the γ and β band systems of NO for atmosphere and high temperature

2017-06-09T16:09:32Z (GMT) by
<p>Highly correlated <i>ab initio</i> calculations were performed for accurate determination of γ (A<sup>2</sup>Σ<sup>+</sup>-X<sup>2</sup>П) and β (B<sup>2</sup>П-X<sup>2</sup>П) band systems of NO molecule. Highly accurate multi-reference configuration interaction approach was used to investigate the potential energy curves (PECs) and transition dipole moment curves. We correctly and fully described their diffuse wave functions by the obvious balance between the valence and Rydberg character of the X<sup>2</sup>П, A<sup>2</sup>Σ<sup>+</sup>, B<sup>2</sup>П, C<sup>2</sup>П and D<sup>2</sup>Σ<sup>+</sup> states. The PECs of the three states (X<sup>2</sup>П, A<sup>2</sup>Σ<sup>+</sup> and B<sup>2</sup>П) by using the aug-cc-pV5Z (aV5Z) basis set for N and O atoms agreed well with the Rydberg–Klein–Rees potential. Moreover, the Einstein <i>A</i> coefficients were calculated to predict the lifetimes, where the vibrational bands included <i>v</i>′ = 0–8, <i>v</i>″ = 0–29 for γ system and <i>v</i>′ = 0–11, <i>v</i>″ = 0–31 for β system. The spectral line intensities of the γ and β systems for atmosphere and high temperature were provided.</p>