The purpose of this study was to develop a physico-mathematical model and technique for estimation of chemical bond stability depending on electric field intensity of an external point charge.A hypothesis for a possib...The purpose of this study was to develop a physico-mathematical model and technique for estimation of chemical bond stability depending on electric field intensity of an external point charge.A hypothesis for a possible physico-chemical mechanism of the formation of additional harmful gases in the rock destruction by blasting was proposed.The theoretical basis of the hypothesis is the method of theretical evaluation of bond energy depending on the distance to a point charge,the third Coulomb centre.The quantum-mechanical model for calculating the electronic terms of molecules makes it possible to solve problems associated with the determination of parameters of molecules under the action of various physical fields on the system under consideration.The model was approved for some diatomic molecules.The discrepancy between the experimental data and calculated data did not exceed 14%,which proves accuracy of the obtained results.The model can be used in the field of research into the causes of gas-dynamic phenomena in underground coal mines,in studies of the degree of stability of nanostructured components of coal under physical influences,and in the theoretical design of new compounds and structures in the field of nanomaterial science and nanotechnology.展开更多
基金The studies were accomplished within the framework of the project"Investigation of coal nanostructure as a source of coal mine methane"with a financial support of the Ministry of Education and Science of Ukraine according to the Order No.199 of February 10,2017.
文摘The purpose of this study was to develop a physico-mathematical model and technique for estimation of chemical bond stability depending on electric field intensity of an external point charge.A hypothesis for a possible physico-chemical mechanism of the formation of additional harmful gases in the rock destruction by blasting was proposed.The theoretical basis of the hypothesis is the method of theretical evaluation of bond energy depending on the distance to a point charge,the third Coulomb centre.The quantum-mechanical model for calculating the electronic terms of molecules makes it possible to solve problems associated with the determination of parameters of molecules under the action of various physical fields on the system under consideration.The model was approved for some diatomic molecules.The discrepancy between the experimental data and calculated data did not exceed 14%,which proves accuracy of the obtained results.The model can be used in the field of research into the causes of gas-dynamic phenomena in underground coal mines,in studies of the degree of stability of nanostructured components of coal under physical influences,and in the theoretical design of new compounds and structures in the field of nanomaterial science and nanotechnology.
