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- W2044156645 abstract "The results of an ab initio SCF + CI calculation of the potential surface for the reaction HNC ⇌ HCN are presented. The approximative minimum-energy path is obtained minimizing the energy with respect to both stretching coordinates for a number of values of the bending coordinate θ. This potential curve is corrected by adding the zero-point energies corresponding to the stretching vibrations, assuming them to be θ dependent. The corresponding vibrational-rotational energy levels and wavefunctions are calculated using an appropriate vibration-rotation hamiltonian whereby the potential- and kinetic-energy terms, as well as the wavefunctions are represented by Fourier series in θ." @default.
- W2044156645 created "2016-06-24" @default.
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- W2044156645 date "1983-12-01" @default.
- W2044156645 modified "2023-09-23" @default.
- W2044156645 title "Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels" @default.
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- W2044156645 doi "https://doi.org/10.1016/0301-0104(83)85237-9" @default.
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