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.

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

GAMBI, Alberto;
2002

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.
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11390/679578
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