Literature DB >> 17165866

High-resolution infrared study of vinyl fluoride in the 750-1050 cm(-1) region: rovibrational analysis and resonances involving the nu8, nu10, and nu11 fundamentals.

Nicola Tasinato1, Paolo Stoppa, A Pietropolli Charmet, Santi Giorgianni, Alberto Gambi.   

Abstract

The FTIR spectra of CH2[double bond]CHF have been investigated in the nu(8), nu(10), and nu(11) region between 750 and 1050 cm(-1) at a resolution of about 0.002 cm(-1). The nu(8) vibration of symmetry species A' gives rise to an a/b-type hybrid band, while the nu(10) and nu(11) modes of A' ' symmetry produce c-type absorptions. Due to the proximity of their band origins, the three vibrations perturb each other by Coriolis and high-order anharmonic resonances. In particular, the interactions between the nu(8) and nu(10) modes are very strong and widespread with band origins separated by only 1.37 cm(-1). Besides the expected c-type characteristics, the nu(10) band shows a very intense pseudo a-type component caused by the strong first-order Coriolis resonances with the nu(8) state. Furthermore, the 2nu(9) "dark state" was found to be involved in the interacting band systems. The spectral analysis resulted in the identification of 3144, 3235, and 3577 transitions of the nu(8), nu(10), and nu(11) vibrations, respectively. Almost all the assigned data were simultaneously fitted using the Watson's A-reduction Hamiltonian in the Ir representation and the perturbation operators. The model employed includes nine types of resonances within the tetrad nu(8)/nu(10)/nu(11)/2nu(9) and a set of spectroscopic constants for the nu(8), nu(10), and nu(11) fundamentals as well as parameters for the "dark state" 2nu(9), and fourteen coupling terms have been determined.

Entities:  

Year:  2006        PMID: 17165866     DOI: 10.1021/jp064013w

Source DB:  PubMed          Journal:  J Phys Chem A        ISSN: 1089-5639            Impact factor:   2.781


  1 in total

1.  VMS-ROT: A New Module of the Virtual Multifrequency Spectrometer for Simulation, Interpretation, and Fitting of Rotational Spectra.

Authors:  Daniele Licari; Nicola Tasinato; Lorenzo Spada; Cristina Puzzarini; Vincenzo Barone
Journal:  J Chem Theory Comput       Date:  2017-08-11       Impact factor: 6.006

  1 in total

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