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• W1965588470 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." @default.
• W1965588470 created "2016-06-24" @default.
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• W1965588470 date "2011-05-19" @default.
• W1965588470 modified "2023-10-14" @default.
• W1965588470 title "A global <i>ab initio</i> potential energy surface for HNO (<i>a</i>3<i>A</i>″) and quantum mechanical studies of vibrational states and reaction dynamics" @default.
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• W1965588470 doi "https://doi.org/10.1063/1.3592375" @default.
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• W1965588470 hasPublicationYear "2011" @default.
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