One-dimensional quantum description of the bending vibrations of HCN/CNH for high values of the total angular momentum
(2002) Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy — Vol. 58, n° 4, p. 649-661 (2002)
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- For high values of the quantum number of the total angular momentum J (up to J = 20), quantum mechanical eigenstates (eigenvalues and eigenfunctions) are calculated by the method of Gatti et al. (J. Mol. Spectrosc. 181 (1997) 403) for the bending deformations of HCN and CNH. In particular, we have examined the e-type resonances in highly excited rovibrational states within the framework of a one-dimensional model, i.e. along the reaction pathway for the isomerization reaction HCN/CNH. The potential energy surface used is that of Bowman et al. (J. Chem. Phys. 99 (1993) 308). (C) 2002 Elsevier Science B.V. All rights reserved.
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Justum, Y., Gatti, F., Lauvergnat, D., Nauts, A., & Chapuisat, X. (2002). One-dimensional quantum description of the bending vibrations of HCN/CNH for high values of the total angular momentum. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 58(4), 649-661. https://doi.org/10.1016/S1386-1425(01)00662-X (Original work published 2002)