COMPUTER SIMULATION OF STRUCTURAL FRAGMENTS OF COAL ORGANIC MASS
Abstract
Hybrid B3LYP and gradient SLYP functionals were used to reveal the structure of organic mass of coal within the density functional theory in the basis of local orbitals. For all modeled compounds a number of important characteristics was identified – the lengths of bonds and angles. The IR spectra, the values of total energy and reactivity parameters, allowing for comparison with experimental data were calculated.
About the Authors
A. N. Porohnov
Kemerovo State University
Russian Federation
Andrey N. Porohnov – Master’s Degree student at Kemerovo State University, leading engineer at the Department of General Physics
Russian Federation
Andrey N. Porohnov – Master’s Degree student at Kemerovo State University, leading engineer at the Department of General Physics
Yu. N. Zhuravlev
Kemerovo State University
Russian Federation
Yuriy N. Zhuravlev – Doctor of Physics and Mathematics, Head of the Department of General Physics
Russian Federation
Yuriy N. Zhuravlev – Doctor of Physics and Mathematics, Head of the Department of General Physics
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Review
For citations:
Porohnov A.N., Zhuravlev Yu.N. COMPUTER SIMULATION OF STRUCTURAL FRAGMENTS OF COAL ORGANIC MASS. SibScript. 2014;(4-2):133-137. (In Russ.)
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