CASPIAN JOURNAL

MANAGEMENT AND HIGH TECHNOLOGIES

Modeling of structure and spectra products of hydrolysis of sarin

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Modeling of structure and spectra products of hydrolysis of sarin  // Caspian journal : management and high technologies. — 2010. — №2. — pp. 83-90.

Within the framework of a hybrid method of functional density DFT/b3LYP modelling calculations of geometrical structure and oscillatory conditions of the product of hydrolysis of sarin – izopropilmetilfosfonovoy acids (IMPA) are executed. Comparison of oscillatory spectra of connections for revealing opportunities of optical identification in technological process of destruction of sarin is led.

Key words: sarine,isopropylmethyphosphonic acid,vibrational spectra,structural models.