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Potential energy surface determinations for nonrigid molecules: Application to acetone

✍ Scribed by Yves G. Smeyers; M. Nieves Bellido

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 504 KB
Volume: 23
Category: Article
ISSN: 0020-7608
DOI: 10.1002/qua.560230221

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✦ Synopsis

Abstract

In the present work, the problem of the determination of the potential energy surface for nonrigid molecules is examined in the case of the double rotation of the methyl groups in acetone. From the symmetry adapted functional form for the potential, the minimum number of configurations to be calculated is deduced in order to have a reliable surface. With this consideration in mind, the potential energy surface of acetone is determined in some Hartree–Fock semiempirical (CNDO/2) and ab initio procedures with different standard basis sets. In addition, ab initio calculations are performed using different sets of floating Gaussian functions in order to introduce some polarization effects in the wave function. Finally, the influence of the electronic correlation effects in the barrier height, and the role of the possible relaxation of the structure during the rotation is discussed.

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