Russian Chemical Bulletin

, Volume 48, Issue 8, pp 1397–1424 | Cite as

The effects of structural nonrigidity in molecular systems

  • Sh. Sh. Nabiev
  • L. P. Sukhanov
Reviews

Abstract

The results of experimental and theoretical studies of the influence of large-amplitude motions of nuclei on the IR and Raman spectra, electrooptical parameters, and structural features of molecular systems in various states of aggregation are generalized. The mechanisms of intramolecular rearrangements in these systems are considered. The potential of the finite element method for the description of large-amplitude motions of arbitrary form is demonstrated. A method for estimation of the characteristic time of intramolecular rearrangements is proposed.

Key words

structural nonrigidity IR spectrum Raman spectrum bond vibration frequency nonempirical calculations Hartre—Fock—Roothaan method cryosolution non-aqueous solvent low temperature matrix spectral line contour correlation function vibrational and rotational relaxation electrooptical parameters 

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Copyright information

© Kluwer Academic/Plenum Publishers 1999

Authors and Affiliations

  • Sh. Sh. Nabiev
    • 1
  • L. P. Sukhanov
    • 1
  1. 1.Russian Scientific Center Kurchatov InstituteMoscowRussian Federation

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