Ab initio torsional potential and transition frequencies of acetaldehyde

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Abstract

The torsional potential, the torsional transition frequencies, and the contortional parameter were obtained for acetaldehyde by high-level ab initio calculations. As such, the theoretically derived contortional parameter and transition frequencies were in excellent agreement with the corresponding experimental values. In fact, no previous theoretical calculation led to such a good agreement.

Original languageEnglish
Pages (from-to)1203-1207
Number of pages5
JournalJournal of Chemical Physics
Volume120
Issue number3
DOIs
Publication statusPublished - Jan 15 2004

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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