Using the coordinates of the mass centers of atomic groups in analyzing vibrations of large molecules |
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| Authors: | L. A. Gribov V. A. Dement’ev I. V. Maslov |
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| Affiliation: | (1) V. I. Vernadskii Institute of Geochemistry and Analytical Chemistry, Russian Academy of Sciences, 19 Kosygin Str., 117975 Moscow, Russia |
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| Abstract: | We show that in describing the vibrations of molecules it is worthwhile to use coordinates that include the mass centers of atomic groups. We note special features of the program implementation of the approach in application to the earlier devised set of “Spectrum-structure” and LEV programs. Translated from Zhurnal Prikladnoi Spektroskopii, Vol. 67, No. 1, pp. 42–47, January–February, 2000. |
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| Keywords: | vibrations of molecules spectrum mass center |
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