Quantumchemical Calculation of Flourine-Containing Oxidizers of the Differential Fuels

The calculation of traditional fluorine-containing (F2, OF2, N2F4, ClO3F, ClF5, ClF3) and oxygen-containing (OF2, O2, H2O2, N2O4, HNO3, ClO3F) oxidisers of differential fuels has been performed by the different classical semi-empirical quantum-chemical methods (CNDO, CNDO/2, MNDO, AM1, PM3) and ?B-INITIO in the many principal basis-sets optimising the all geometric parameters.

It is shown, the high correlative dependencies between the burn parameters of the differential fuels (H2, N2H4, H2N2(CH3)2, CH2, AlH3, B5H9, BeH2) and calculated values of quantum-chemical parameters of the fluorine-containing (oxygencontaining) oxidisers exist in the form of Ip is specific impulse of pressure, P1 is specific traction in atmosphere, Pi is specific traction in vacuum, depending on Qfmin is minimum electronic charge on fluorine atom (Qfmin is the minimum electronic charge on oxygen atom).

The authors performed comparative analysis of results of the quantum-chemical semi-empirical and ab-initio calculations for different fuels.

The simple interpretation and illustration of the physical nature of these correlative dependencies are offered.

The authors established the technique of theoretical estimation of the burn parameters of oxidisers of the differential fuels, that may be used to look for new more efficient non-pollution oxidisers.