CASPIAN JOURNAL
MANAGEMENT AND HIGH TECHNOLOGIES
Molecular modeling: methodological aspects
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Read | Elkin Mikhail D., Stefanova Galina P., Krutova Irina A., Kolomin Valentin I. Molecular modeling: methodological aspects // Caspian journal : management and high technologies. — 2012. — №4. — pp. 103-112. |
Elkin Mikhail D. - D.Sc. (Physics and Mathematics), Saratov State Technical University, 77 Polytechnicheskaya St., Saratov, 410054, Russian Federation, elkinmd@mail.ru
Stefanova Galina P. - D.Sc. (Pedagogics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, fistpro@aspu.ru
Krutova Irina A. - D.Sc. (Pedagogics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, irinkrutova@yandex.ru
Kolomin Valentin I. - D.Sc. (Pedagogics), Astrakhan State University, 20a Tatishchev St., Astrakhan, 414056, Russian Federation, kolominagu@yandex.ru
The article presents several modern methods of modeling molecular-sized objects, saying they make it possible to obtain a clearer view of the structure and physical properties of molecules. However, the peculiarities of these techniques should not be specified in terms of research trials alone. They apply equally as well, in the critique’s view, to the optical properties of molecular systems in different physical states. Methods of molecular modeling have already been included over the past two decades in the arsenal of modern theoretical methods of investigating the structure of matter. Clearly, secondary school teaching of the foundations of perspective scientific direction is only a first step and should be followed by implementing a similar educational process for instructing students at leading universities. In the course of the discussion, the paper suggests a possible approach for teaching molecular modeling. It dwells in depth on this approach when applied to one of the main objectives of molecular modeling – the vibration spectrum analysis of complex molecular compounds based upon non-observational quantum calculations of their geometry and adiabatic potential parameters – and also for revealing the spectral identification of minute molecular fragments.
Key words: molecular model,methods of molecular modeling,adiabatic potential,anharmonicity of molecular vibrations,anharmonic resonator,interpretation of vibrational spectra,quantum calculations of molecule structure and spectrum,iteration