title: Global ab initio potential energy surfaces for both the ground (X̃1A') and excited (Ã1A'') electronic states of HNO and vibrational states of the Renner-Teller Ã1A''-X̃1A' system.
abstract: The global potential energy surfaces for both the ground (X̃(1)A(')) and excited (Ã(1)A('')) electronic states of the HNO molecule have been constructed by three-dimensional cubic spline interpolation of more than 17,000 ab initio points, which have been calculated at the internal contracted multi-reference configuration interaction level with the Davidson correction using an augmented correlation-consistent polarized valence quadruple zeta basis set. The low-lying vibrational energy levels for the two electronic states of HNO have also been calculated on our potential energy surfaces including the diagonal Renner-Teller terms. The calculated results have shown a good agreement with the experimental vibrational frequencies of HNO and its isotopomers.
authors.affiliation: Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
authors.forename: Anyang
authors.initials: A
authors.lastname: Li
authors.forename: Huixian
authors.initials: H
authors.lastname: Han
authors.forename: Daiqian
authors.initials: D
authors.lastname: Xie