№60-03
About stability of connection of diatomic molecule in the field of electric charge
A. Baskevich1, V. Kulivar2, I. Chobotko2, A. Kurliak3, O. Balakin3
1Ukrainian State University of Chemical Technology, Dnipro, Ukraine
2Dnipro University of Technology, Dnipro, Ukraine
3State Enterprise Research-Industrial Complex «Pavlograd Chemical Plant», Pavlograd, Ukraine
Coll.res.pap.nat.min.univ. 2020, 60:26-37
https://doi.org/10.33271/crpnmu/60.026
Full text (PDF)
ABSTRACT
Objective of the research is to apply aphysico-mathematical model and methodology of evaluating the conditions of chemical bond stability depending on the value of the electric field intensity of the external point charge.
Methodologies. The research is carried out according to the recommendations of the research practice methodology. The quantum-chemical regularities describing Coulomb interactions between atoms have been applied.
Findings. A hypothesis on possible physicochemical mechanism of the formation of additional harmful gases, while rock breaking by blasting, is proposed.
Originality. A method of numerical evaluation of the chemical bond energy depending on the distance to the point charge – third Coulomb centre has been worked out. A quantum-mechanical model of the calculation of the electron terms of molecules helps solve the problems dealing with the determination of the molecule parameters under conditions of the effect of different physical fields on the system under consideration. The model is tested in terms of some diatomic molecules. Disagreement of the experimental data with the calculation results is not more than 10% demonstrating rather correct interpretation of the obtained results.
Practical implications. The model may be used while studying the causes of gas-dynamic phenomena in the underground workings of coal mines;simulating self-ignition of the waste piles; analyzing the condition of stability of nanostructural coal components in terms of physical effects; and theoretical designing of new compounds and structures in the field of nanomaterial engineering and nanotechnologies. In terms of proper modernization, the model proposes not only qualitative but also quantitative evaluation of the chemical bond stability in terms of different changing conditions
Keywords: chemicalact, сoulomb centre, bond breaking, three-centre problem.
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