Elsevier

Chemical Physics

Volume 56, Issue 2, 1 April 1981, Pages 203-211
Chemical Physics

Studies of molecular motions and vibrational relaxation VII. Rotational diffusion model to investigate the band shapes of the ν5 and ν8 ban

https://doi.org/10.1016/0301-0104(81)80007-9Get rights and content

Abstract

Reorientational correlation functions Grot(l)(t)) for the degenerate (E) bands of liquid acetonitrile (CH3CN) have been computed us NMR spin-lattice relaxation data (for CD3CN) and gas phase Raman band profiles, assuming that the rotational diffusion model is valid. The effects both anisotropic rotational motion and of Coriolis coupling are included. The predicted correlation functions along with those calculated using ther cl “free” rotor equations, have been compared with those obtained from the υs (Raman) and υs (IR and Raman) experimental band profiles. It shown that, despite the simplicity of the model and obvious (understandable) discrepancies at short times, sensible conclusions may be drawn. This work a starting point for the testing of more complicated models for reorientational motion in dense phases.

References (50)

  • J. Yarwood et al.

    Chem. Phys.

    (1977)
  • K. Tanabe

    Chem. Phys.

    (1979)
    K. Tanabe et al.

    Spectrochim. Acta

    (1980)
  • J. Schroeder et al.

    J. Chem. Phys.

    (1972)
  • W.A. Steele
  • M. Schlaak

    Ber. Bunsenges. Phys. Chem.

    (1977)
  • C. Dreyfus et al.

    J. Mol. Struct.

    (1978)
  • M. Bouachir et al.

    J. Raman Spectry.

    (1978)
  • G. Döge et al.

    Ber. Bunsenges. Phys. Chem.

    (1973)
  • K. Müller et al.

    Chem. Phys.

    (1975)
  • S. Sunder et al.

    Can. J. Phys.

    (1974)
  • D.E. Woesner et al.

    Mol. Phys.

    (1968)
  • P. Venkateswarlu

    J. Chem. Phys.

    (1951)
  • C. Breuillard-Alliot et al.

    Mol. Phys.

    (1974)
  • R.T. Bailey

    Specialist Periodical Report

  • J.H.R. Clarke
  • J. Yarwood et al.
  • J. Yarwood

    Ann. Rev. Phys. Chem. C

    (1979)
  • J. Yarwood et al.

    Chem. Phys.

    (1979)
  • J.E. Griffiths
  • R.E.D. McClung

    Advan. Mol. Relax. Inter. Processes

    (1977)
  • W.A. Steele and A. St. Pierre, Mol. Phys, to be...
  • R.M. Lynden-Bell

    Mol. Phys.

    (1976)
    R.M. Lynden-Bell

    Mol. Phys.

    (1977)
    R.M. Lynden-Bell

    Mol. Phys.

    (1978)
    R.M. Lynden-Bell

    Chem. Phys. Letters

    (1980)
    L.A. Nafie et al.

    J. Chem. Phys.

    (1972)
  • W.G. Rothschild et al.

    J. Chem. Phys.

    (1975)
  • K. Tanabe et al.

    J. Chem. Phys.

    (1977)
  • K. Tanabe

    Chem. Phys.

    (1978)
    K. Tanabe

    Chem. Phys. Letters

    (1979)
  • Cited by (18)

    • Infrared E-type band profiles of acetonitrile in condensed media: Orientational diffusion and free rotation

      2000, Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy
    • Theory of Simple Liquids: With Applications to Soft Matter: Fourth Edition

      2013, Theory of Simple Liquids: With Applications to Soft Matter: Fourth Edition
    View all citing articles on Scopus
    View full text