CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
The modeling structure and dynamics of the s-cyclonite hexogen
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Read | Elkin Mikhail D., Smirnov Vladimir V., Dzhalmukhambetova Yelena A., Alykova Olga M., Amantaeva Luiza S. The modeling structure and dynamics of the s-cyclonite hexogen // Caspian journal : management and high technologies. — 2012. — №4. — pp. 66-71. |
Elkin Mikhail D. - D.Sc. (Physics and Mathematics), Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
Smirnov Vladimir V. - Ph.D. (Physics and Mathematics), Associate Professor, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
Dzhalmukhambetova Yelena A. - Ph.D. (Physics and Mathematics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
Alykova Olga M. - Ph.D. (Pedagogics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
Amantaeva Luiza S. - Assistant, Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, elkinmd@mail.ru
The article has proposed an interpretation of the vibrational states of the s-cyclonite hexogen, or RDX (С6H6N6O6), which is based on ab initio quantum calculations for its adiabatic potential. Moreover, the paper has analyzed the hexogen compound’s conformational structure, which displays signs of its spectral identification. Subsequently, the critique offers a choice of the method and basis of fundamental vibration frequencies and band intensities in the IR and Raman spectra. It also describes a technique for evaluating anharmonicity with cubic and quartic force constants. The study goes on to present the results of numerical experiments defining the geometrical parameters of molecules, such as valence bond lengths and angles between them. Using this methodology, the frequency of the vibrational states and the magnitude of their integrated intensities are obtained. For the s-cyclonite compound, a theoretical interpretation of the spectrum and a comparison with experimental data on IR and Raman spectra are also given. The calculation was carried out by applying the DFT/B3LYP quantum density functional method with bases 6-311G*, 6-311G**, 6-311+G** and 6-311++G*. According to the commentary, this method could be used for modeling the molecular geometrical parameters and electronic structure of various benzoyl substitutes. It would allow a solution to be built on the basis of numerical calculations for the structural-dynamic models of this class of compound.
Key words: cyclonite,RDX,s-cyclonite,conformer,vibrational spectra,molecular spectra,IR spectra,Raman spectra,adiabatic potential