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Yu. N. Panchenko, G. R. De Mare

Scaling the quantum mechanical molecular force field versus solving the inverse vibrational problem

Abstract

The peculiarities characterising the traditional approach (solving the inverse vibrational problem) used in calculational vibrational spectroscopy and the unconventional approach based on using scaled quantum mechanical molecular force fields are considered. Some results on the determination of the equilibrium geometry of benzene in both the harmonic approximation and in the approximation taking into account the kinematic and dynamic anharmonicity corrections by solving the inverse vibrational problem are discussed. Using the quantum mechanical force fields of the C2F6 molecule, calculated at three different theoretical levels as an example, the results of the determination of scale factors by different mathematical techniques are compared.
Moscow University Chemistry Bulletin.
2005, Vol. 46, No. 1, P. 3
   

Copyright (C) Chemistry Dept., Moscow State University, 2002
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