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Isotope Effects in the High‐Overtone Spectrum of C‐H Stretches in HCN
Author(s) -
Sage Martin L.
Publication year - 2004
Publication title -
israel journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.908
H-Index - 54
eISSN - 1869-5868
pISSN - 0021-2148
DOI - 10.1560/mbf8-r93p-1crc-y8w3
Subject(s) - overtone , isotopomers , chemistry , kinetic isotope effect , morse potential , morse code , spectral line , isotope , atomic physics , anharmonicity , molecular vibration , fermi resonance , computational chemistry , molecular physics , deuterium , infrared spectroscopy , molecule , physics , quantum mechanics , organic chemistry , electrical engineering , engineering
The same Morse potential predicts the vibrational overtone spectra for the various isotopomers of HCl. However, the C‐H stretching overtones of HCN require different Morse parameters for different isotopomers. This paper considers how the other vibrational coordinates change the frequency of the C‐H overtones. A simple model is used that considers the C‐H to be a Morse oscillator and the other motions to be harmonic oscillators. The change in bending frequency with overtone level and kinetic coupling between the two stretching motions accounts for the observed C‐H overtone spectrum. The simple Morse potential that accounts for a single isotopomer is only an effective potential.