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