CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modeling of structure and vibrational spectra of sarin conformers

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Modeling of structure and vibrational spectra of sarin conformers  // Caspian journal : management and high technologies. — 2010. — №1. — pp. 38-44.

An analysis of vibration spectra of soman, sarin and tabun is carried out by the ab initio method in the anharmonic approximation. It is possible to use the second order of anharmonic theory of vibration spectra for the prediction of calculation in phosphororganical compounds.

Key words: vibrational spectra,sarin,conformation,DFT methods,adiabatic potential,anharmonicity.