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A global ab initio potential energy surface for HNO (a3A") and quantum mechanical studies of vibrational states and reaction dynamics. 2011

Anyang Li, and Changjian Xie, and Daiqian Xie, and Hua Guo
Institute of Theoretical and Computational Chemistry, Key Laboratory of Mesoscopic Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing 210093, China.

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.

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