title: A global ab initio potential energy surface for HNO (a3A") and quantum mechanical studies of vibrational states and reaction dynamics.
abstract: A new global potential energy surface for the lowest triplet electronic state (a(3)A") of HNO has been developed by a three-dimensional cubic spline interpolation of more than 13,000 ab initio points, which were calculated at the multireference configuration interaction level with Davidson correction using the augmented correlation-consistent polarized valence quintuple zeta basis set. Two minima and five saddle points were found on the potential energy surface. Low-lying vibrational states were obtained in this new potential using the Lanczos method and assigned. In addition, thermal rate constants for the N + OH → H + NO reactions were obtained using an exact wave packet method. Reasonably good agreement with experimental data was obtained.
authors: Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.
authors: Anyang
authors: A
authors: Li
authors: Changjian
authors: C
authors: Xie
authors: Daiqian
authors: D
authors: Xie
authors: Hua
authors: H
authors: Guo