Ab initio investigation of the vibrational hyper-Raman spectra of ethylene, ethane, and dimethyl ether

Olivier Quinet, Benoît Champagne

Research output: Contribution to journalArticle

Abstract

The time-dependent Hartree-Fock approach is employed with the aug-cc-pVDZ or 6-311++G** basis set to simulate, in the harmonic approximation, the hyper-Raman spectra of ethylene, ethane, and dimethyl ether. Comparison with the experiment of Verdieck et al. [(1970) Chem. Phys. Lett. 7:219] is performed for ethylene and ethane. Effects of the polarization of the incident light and the detected light are studied for ethylene. Special focus is given on these vibrational normal modes that cannot be detected in IR and Raman spectroscopies.

Original languageEnglish
Pages (from-to)390-394
Number of pages5
JournalTheoretical Chemistry Accounts
Volume111
Issue number2-6
Publication statusPublished - 1 Mar 2004

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Keywords

  • Dimethyl ether
  • Ethane
  • Ethylene
  • Hyper-Raman spectroscopy
  • Time-dependent hartree-Fock

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