In this paper we consider a mathematical model of optimization of the geometry of the starting materials and calculate the energy profile of the decomposition reaction with the software package ACCELRYS MATERIAL STUDIO 3.2, which enables rapid prognostic assessment of physico-chemical properties of the specified compounds. The mathematical model makes it possible to carry out theoretical work on computer modeling using hardware-software complex MATERIAL STUDIO 3.2. of interest as the development and use of advanced materials in creating and finding new substances for the study of environmentally friendly processing aids.
математическая модель, программный комплекс, компьютерное моделирование, молекулярная орбиталь, mathematical model, software system, computer modeling, molecular orbital
1. Boese, A.D., Handy, N.C.J. Chem. Phys., 114, 254 (2001)
2. Ziegler, T. “Approximate density functional theory as a practical tool in molecular energetics and dynamics”, Chem.Rev., 91,451 (1991)
3. Hedin, L. Phys. Rev. A, 139, 350 (1965)
4. Delley, B. “Analytic energy derivatives in the numerical local-density-functional approach”, J. Chem. Phys., 94, 158 (1991)
5. Kohn, W.; Sham, L.J. “Self-consistent equations including exchange and correlation effects”, Phys. Rev. A, 140,260 (1965)
6. Bergner, A.; Dolg, M.; Kuechle, W.; Stoll, H.; Preuss, H. Mol. Phys., 80, 351 (1993)
7. Bayly, C.I.; Cieplak, P.; Cornell, W.D.; Kollman, P.A. “A well-behaved electrostatic potentional based method using charge restraints for deriving atomic charges: the RESP model”, J. Phys. Chem., 97, 215 (1993)
8. Pulay, P. Chem. Phys. Lett., 73, 393 (1980)
9. Kostochko A.V., Problemnye voprosy utilizacii porohov i nekotorye oblasti primeneniya ih v narodnom hozyaystve Kostochko A.V., Kostochko A.A., Ibragimov R.A., Hramova E.V. «Vestnik Kazanskogo tehnologicheskogo universiteta» Kazan' 2012 tom 15 №10 s 54
