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Potential energy surface determinations for nonrigid molecules: Application to acetone
Author(s) -
Smeyers Yves G.,
Bellido M. Nieves
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560230221
Subject(s) - cndo/2 , ab initio , chemistry , potential energy surface , gaussian , wave function , computational chemistry , potential energy , ab initio quantum chemistry methods , molecular physics , molecule , dipole , atomic physics , physics , organic chemistry
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.