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.

Keywords

• polycyclic compounds
• coal
• computer simulation
• molecule
• structure
• ir spectrum