Ab initio force constants and the reassignment of the vibrational spectra of all-trans-and all-cis-1,3,5,7-octatetraene

Academic Article

Abstract

  • Complete scaled ab initio force fields and frequencies have been calculated for the all-trans and all-cis isomers of 1,3,5,7-octatetraene. Several peaks in the infrared and Raman spectra have been reassigned, and a medium intensity IR peak at 1580 cm-1 is predicted. The agreement between the experimental and theoretical C-C stretching frequencies is very good. We believe that the force constants are superior to previous theoretical ones. A detailed comparison with the results from an extended Pariser-Parr-Pople configuration interaction theory is made. The effect of cis-trans isomerization is discussed. The perdeuterated frequencies are also presented in anticipation of future experimental measurements. © 1989 American Chemical Society.
  • Authors

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    Digital Object Identifier (doi)

    Author List

  • Hamilton TP; Pulay P
  • Start Page

  • 2341
  • End Page

  • 2347
  • Volume

  • 93
  • Issue

  • 6