INTRAMOLECULAR POTENTIAL FUNCTION OF METHANE MOLECULE AS THE RESULT OF GLOBAL FIT ITS HIGH-RESOLUTION VIBRATION-ROTATION SPECTRA
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Date
1995
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Ohio State University
Abstract
Method was derived which give possibility to obtain intramolecular potential function of methane molecule directly from experimental data on high-resolution vibration-rotation spectra. As the initial information experimental data on $^{\sim}40$ vibration-rotation bands of $CH_{2}D_{2}$ molecule and on $^{\sim}15$ bands of $CH_{4}$ molecule were used. Presence of very strong Fermi resonance interactions between some bands of $CH_{2}D_{2}$ molecule $(e.g., \nu_{4}+\nu_{8} and 2\nu_{4}+\nu_{9}, \nu_{3}+\nu_{8} and \nu_{3}+\nu_{4}+\nu_{9}, etc.)$ gave possibility to determine correctly some force $f_{i..j}$ constants, which have not been obtained correctly in earlier semiempirical $analysis^{1,2}$. To put to the test correctnicy of determined intramolecular force field, parameters of spectral lines of other methane isotopic species $(CH_{3}D, CHD_{3}, CD_{4}, etc.)$ were calculated and compared with corresponding experimental data. Work was supported by the grant of Russian Foundation of Fundamental Researches N94-02-03081-a.
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1. D. L. Gray and A. G. Robiette, Molec. Phys., 37, 1901 (1979). 2. E. Hirota, J. Mol. Spectrosc., 77, 213 (1979).
Author Institution: Siberian Institute of Physics, Tomsk, 634050, RUSSIA
Author Institution: Siberian Institute of Physics, Tomsk, 634050, RUSSIA