P. M. Elkin, T. A. Shalnova, O. N. Grechukhina, “Modeling of structure and vibration spectra for oxygen substituted compounds. 1. Spirits”, Izv. Sarat. Univ. Physics, 2009, Volume 9, Issue 1,Pages <nobr>53

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Physics

Modeling of structure and vibration spectra for oxygen substituted compounds. 1. Spirits

P. M. Elkin^a, T. A. Shalnova^b, O. N. Grechukhina^b

^a Yuri Gagarin State Technical University of Saratov
^b Astrakhan State University

Abstract: The article describes the methods of accounting of anharmonic resonancies in structural dynamic models oxygen substituted compounds on the example of methanole.

Keywords: vibration spectra, anharmonic resonancies, structural dynamic model, DFT method, methnol.

UDC: 539.196.3

DOI: 10.18500/1817-3020-2009-9-1-53-61