CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

A modelling of soman vibrational spectra

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A modelling of soman vibrational spectra  // Caspian journal : management and high technologies. — 2010. — №1. — pp. 50-56.

The possibility of predictive calculations of IR and Raman spectra of highly toxic phosphororganical compounds is demonstrated based on the model of ab initio calculations of soman adiabatic potential.

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