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Title: | Ab initio study of the isomerization HNC → HCN. I. Ab initio calculation of the HNC ⇌ HCN potential surface and the corresponding energy levels | Authors: | Perić, Miljenko Mladenović, Mirjana Peyerimhoff, Sigrid D. Buenker, Robert J. |
Issue Date: | 15-Dec-1983 | Journal: | Chemical Physics | 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. © 1983. |
URI: | https://dspace.ffh.bg.ac.rs/handle/123456789/1431 | ISSN: | 0301-0104 | DOI: | 10.1016/0301-0104(83)85237-9 |
Appears in Collections: | Journal Article |
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