VIBRATIONAL ANHARMONICITY AND SCALING THE QUANTUM MECHANICAL MOLECULAR FORCE FIELD

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1999

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Ohio State University

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The interrelationship between the scale factors obtained using Pulay's methoda from the anharmonic and the harmonized vibrational frequencies of a light molecule and its heavy analogue is considered in terms of a Morse potential. The determination of the scale factors from the vibrational frequencies of a light molecule is shown to result in smaller deviations of the calculated and experimental vibrational frequencies of its heavy analogue than those of the reverse procedure. In this context the extent to which Dennison's ruleb is satisfied is also discussed.

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a Yu. N. Panchenko, P. Pulay and F. T""{o}r""{o}k, J. Mol. Struct. 34, 283 (1976); V.I. Pupyshev, Yu.N. Panchenko, Ch. W. Bock and G. Pongor, J. Chem. Phys. 94, 1247 (1991); Yu. N. Panchenko, G.R. De Mar'{e} and V.I. Pupyshev, J. Phys. Chem. 99, 17544 (1995); Yu. N. Panchenko, Moscow Univ. Chem. Bull. 51 (5), 23 (1996). b D.M. Dennison, Rev. Mod, Phys. 12, 175 (1940); G.E. Hansen and D.M. Dennison, J. Chem. Phys. 20, 313 (1952).


Author Institution: Laboratory of Molecular Spectroscopy, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University; Laboratory of Molecular Structure and Quantum Mechanics, Division of Physical Chemistry, Department of Chemistry, M.V. Lomonosov Moscow State University; Chemistry Department, Philadelphia College of Textiles & Science

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http://hdl.handle.net/1811/19521

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999