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The anharmonic force field of (cis)-1-chloro-2-fluoroethylene

GAMBI, Alberto
•
Puzzarini C
•
Cazzoli G
altro
Palmieri P.
2002
  • journal article

Periodico
MOLECULAR PHYSICS
Abstract
A comprehensive anharmonic vibrational analysis of cis-1-chloro-2-fluoroethylene and its isotopomers has been performed on the basis of a complete ab initio quartic force field constructed by means of second-order Moller-Plesset perturbation theory (MP2) and the coupled-cluster singles and doubles approach, augmented for structural optimization and harmonic force field by a contribution of connected triple excitations (CCSD(T)). The theoretical force field was scaled by global least-squares fitting to all spectroscopic data and parameters experimentally determined for this molecule. This final force field, employing standard perturbation theory, yields a complete set of spectroscopic molecular constants providing a critical assessment of experimental rotational and centrifugal distortion constants, fundamentals, overtones, and combination bands determined over many years. Effects of Fermi and Darling-Dennison resonances were included by matrix diagonalization.
DOI
10.1080/00268970210130155
WOS
WOS:000179663800009
Archivio
http://hdl.handle.net/11390/679578
info:eu-repo/semantics/altIdentifier/scopus/2-s2.0-0037146214
Diritti
closed access
Web of Science© citazioni
9
Data di acquisizione
Mar 27, 2024
Visualizzazioni
2
Data di acquisizione
Apr 19, 2024
Vedi dettagli
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