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- W2082627336 abstract "An ab initio, i.e. from first principles, calculation of vibrational energies of HCN and HNC is reported. The vibrational calculations were done with a new potential derived from a fit to 1124 ab initio electronic energies, which were calculated using the highly accurate CCSD(T) coupled-cluster method in conjunction with a large atomic natural orbital basis set. The properties of this potential are presented, and the vibrational calculations are compared to experiment for 54 vibrational transitions, 39 of which are for zero total angular momentum, J = 0, and 15 of which are for J = 1. The level of agreement with experiment is unprecedented for a triatomic with two non-hydrogen atoms, and demonstrates the capability of the latest computational methods to give reliable predictions on a strongly bound triatomic molecule at very high levels of vibrational excitation." @default.
- W2082627336 created "2016-06-24" @default.
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- W2082627336 date "1992-10-01" @default.
- W2082627336 modified "2023-09-26" @default.
- W2082627336 title "A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison for experiment" @default.
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- W2082627336 doi "https://doi.org/10.1016/0009-2614(92)85031-5" @default.
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