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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry