Vibrational frequencies and infrared intensities for malonaldehyde: a post-Hartree-Fock theoretical study

  • Binkley J
  • Frisch M
  • Schaefer H
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Abstract

The equilibrium geometry, harmonic vibrational frequencies, and infrared intensities of the intramolecularly hydrogen-bonded malonaldehyde molecule are shifted abruptly by the effects of electron correlation. The present ab initio study employed second-order perturbation theory in conjunction with a 6-31G{black star}{black star}basis set of contracted Gaussian functions. Comparison with the two experimental infrared assignments of Smith, Wilson and Duerst is made. © 1986.

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Authors

  • J. Stephen Binkley

  • Michael J. Frisch

  • Henry F. Schaefer

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