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

✍ Scribed by J.Stephen Binkley; Michael J. Frisch; Henry F. Schaefer III

Publisher
Elsevier Science
Year
1986
Tongue
English
Weight
493 KB
Volume
126
Category
Article
ISSN
0009-2614

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✦ Synopsis

The equilibrium geometry, harmonic vibrational frequencies, and infrared intenstties 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 conpmction with a 6-31G ** basis set of contracted Gaussian functions. Comparison with the two experimental infrared assignments of Smith, Wilson and Duerst is made.

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