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Anharmonicity and Fermi resonance in the vibrational spectra of a CO 2 molecule and CO 2 molecular crystal: Similarity and distinctions
Author(s) -
Nosenko Valentyna V.,
Rudko Galyna Yu.,
Yaremko Anatoliy M.,
Yukhymchuk Volodymyr O.,
Hreshchuk Olexandr M.
Publication year - 2018
Publication title -
journal of raman spectroscopy
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.748
H-Index - 110
eISSN - 1097-4555
pISSN - 0377-0486
DOI - 10.1002/jrs.5297
Subject(s) - anharmonicity , fermi resonance , crystal (programming language) , raman spectroscopy , spectral line , molecule , chemistry , molecular vibration , infrared spectroscopy , resonance (particle physics) , molecular physics , absorption spectroscopy , infrared , atomic physics , physics , condensed matter physics , optics , quantum mechanics , organic chemistry , computer science , programming language
The vibrational spectra of a molecule and related molecular crystal are systematically analyzed theoretically with the account of the influence of anharmonic interactions between the vibrations. The specific anharmonism‐induced features in the spectra of a molecule and crystal are revealed, and spectral lineshapes at varied strength of anharmonic interaction are simulated. The proposed general theoretical approach is used for fitting the experimental vibrational spectra of CO 2 substance in gas and molecular crystal phases. Pretty good coincidence of experimental data with theoretical results is demonstrated, and the constants of anharmonic interaction are obtained. The proposed theoretical approach can be used to interpret the bands in the Raman and infrared absorption spectra of various complex molecules and crystals.