One-dimensional quantum description of the bending vibrations of HCN/CNH for high values of the total angular momentum.
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 l-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).
Justum
Yves
Y
Laboratoire de Chimie Physique (CNRS, UMR 8000), Université de Paris-Sud, Centre scientifique d'Orsay, France.
Gatti
Fabien
F
Lauvergnat
David
D
Nauts
André
A
Chapuisat
Xavier
X
D055592:Biophysical Phenomena; D001703:Biophysics; D055598:Chemical Phenomena; D002627:Chemistry, Physical; D006856:Hydrogen Cyanide / Q000032:analysis / Q000737:chemistry*; D007700:Kinetics; D008962:Models, Theoretical; D015394:Molecular Structure; D011789:Quantum Theory; D013055:Spectrophotometry, Infrared / Q000379:methods*; D014732:Vibration
D006856:Hydrogen Cyanide