Open AccessAnomalous isotopic effect on vibrational properties of HXeOH
Author(s) -
Leonid Khriachtchev,
Jan Lundell,
Mika Pettersson,
Hanna Tanskanen,
Markku Räsänen
Publication year - 2002
Publication title -
the journal of chemical physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.071
H-Index - 357
eISSN - 1089-7690
pISSN - 0021-9606
DOI - 10.1063/1.1459703
Subject(s) - anharmonicity , isotopomers , kinetic isotope effect , isotopic shift , spectral line , atomic physics , chemistry , molecular vibration , isotope , molecule , rotational–vibrational coupling , fermi resonance , vibration , harmonic , coupling (piping) , molecular physics , physics , materials science , deuterium , condensed matter physics , quantum mechanics , organic chemistry , metallurgy
We study IR absorption spectra of various isotopomers of the HXeOH molecules isolated in solid Xe at 7 K. Upon the 16O to 18O isotopic substitution, we found experimentally an anomalous shift of the H–Xe stretching vibration frequency of HXeOD and HXeOH. This spectral behavior, when the fundamental frequency shifts up in energy for the heavier oxygen isotope, cannot be understood on the basis of the harmonic approximation for fundamental vibrations, and the anharmonic coupling between normal modes is presumably responsible for this anomalous effect. Our anharmonic CC-VSCF calculations describe correctly the experimental observations.
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