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- W2000374251 abstract "The rovibrational (J = 0–4) level structure of protonated nitrogen (HN+2) is investigated in detail for the CCSD(T) potential energy surface of Schmatz and Botschwina. The discrete variable representation (DVR) for the angular coordinate in conjunction with a distributed Gaussian basis set (DGB) for the radial degrees of freedom was used to perform the nuclear dynamics calculations. Both low lying and highly excited states are examined. The total number of bound states with J = 0 up to the first dissociation threshold at 44409 cm−1 is determined to be about 5000. We propose an empirical model for the level structure of HN+2 which incorporates Roe's suggestion for stretch-bend coupling. The empirical numbers and densities of states agree well with the corresponding numerically exact quantum mechanical values for the given surface." @default.
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- W2000374251 date "1997-03-01" @default.
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- W2000374251 title "Intramolecular dynamics and density of states for HN +2" @default.
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- W2000374251 doi "https://doi.org/10.1002/bbpc.19971010309" @default.
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