A CHARGE-CHARGE FLUX-OVERLAP INTERPRETATION OF THE INFRARED INTENSITIES OF HYDROGEN-BONDED SYSTEMS

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1981

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Ohio State University

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The interpretation of infrared intensities using the concepts of atomic polar tensors divided according to contributions from charge-charge flux-overlap (CCFO) terms2,3 appears to be quite useful in general4 . Here we shall illustrate this analysis for the changes in infrared intensity for vibrations of the H2O molecule as it changes its environment from monomer to dimer. The important result is that only the charge flux contribution to the hydrogen-bonded H atom (and the corresponding contribution to the oxygen atoms) is predicted by ab initio calculations to change significantly from monomer to dimer3. We shall discuss this result in terms of qualitative and more quantitative quantum-mechanical predictions of hydrogen-bond behaviour.

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1J.F. Biarge, J. Herranz and J. Morcillo, An. R. Soc. Esp. Fis. Quim. Ser. A 57, 81 (1961); See also W.B. Person and J.H. Newton, J. Chem. Phys. 61, 1040 (1974). 2The concept of charge-charge flux contributions was introduced by J.C. Decius, J. Mol. Spectrosc. 57, 348 (1975) and modified and expanded to include overlap by W.T. King, in ``Vibrational Intensities'' (W.B. Person and G. Zerbi, Eds.) (Elsevier, Amsterdam, to be published 1981) Chapter 6. 3B. Zilles, Ph.D. thesis, University of Florida, 1980. 4For example see J. Rogers, Ph.D. thesis, University of Florida, 1980, and R. Maia, Ph.D thesis, University of Florida, 1980.


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http://hdl.handle.net/1811/11637

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Abstracts of OSU International Symposium on Molecular Spectroscopy 1980-1989