The nu(1) + nu(5) Band of HCCN: Determination of the nu(5) Vibrational Energy.

Academic Article

Abstract

  • The high-resolution infrared spectrum of HCCN in the region 3323-3383 cm(-1) was observed by infrared kinetic spectroscopy. The band observed is assigned as nu(1) + nu(5) of the quasilinear molecule HCCN with its origin at 3355.500(2) cm(-1). Combining this number with the band origin of the previously investigated nu(1) + nu(5) - nu(5) spectrum, the energy of the lowest excited state with angular momentum about the a axis, nu(5), is determined to be 128.907(2) cm(-1). This value is lower than the results obtained by means of relative intensity measurements on the millimeter-wave spectra (145 +/- 15 cm(-1)) or from similar relative intensity measurements on the IR spectra (187 +/- 20 cm(-1)). The present value of the energy of nu(5) predicts a barrier to linearity of 300 cm(-1) similar to 280 cm(-1) obtained from the corresponding band of DCCN and comparable to 277 cm(-1) from the quantum chemistry calculation by Seidl and Schaefer [J. Chem. Phys. 96, 4449-4452 (1992)]. Copyright 1999 Academic Press.
  • Authors

  • Han, JX
  • Hung, PY
  • DeSain, J
  • Jones, Wayne
  • Curl, RF
  • Status

    Publication Date

  • December 1999
  • Has Subject Area

    Published In

    Digital Object Identifier (doi)

    Pubmed Id

  • 10547325
  • Start Page

  • 421
  • End Page

  • 428
  • Volume

  • 198
  • Issue

  • 2