GENERAL HARMONIC FORCE FIELD FOR HYDROGEN PEROXIDE
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Date
1983
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Ohio State University
Abstract
An iterative finite difference method has been employed to compute the complete harmonic force field of $H_{2}O_{2}$. The derived force constants are in essential agreement with previous $calculations^{(1)}$ using Pulay’s force method. This suggests that the chosen configurations are well suited to determining the potential energy function of $H_{2}O_{2}$. Scaling the ab initio force field results in a good overall fit to the frequencies of $H_{2}O_{2}$ and $D_{2}O_{2}$. The interaction force constants involving the torsional mode are all calculated to be quite small, in agreement with our earlier $assumption^{(2)}$ that these interaction force constants are zero. $^{1}$P. Botschwina, W. Meyer, and A. M. Semkow, Chem. Phys. 15, 25 (1976). $^{2}$J. D. Rogers and J. J. Hillman, J. Chem. Phys. 75, 1085 (1981); J. Chem. Phys. 76, 4046 (1982).
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Author Institution: Infrared and Radio Astronomy Branch, NASA/Goddard Space Flight Center; Environmental Science Department General Motors, Research Laboratories Warren