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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Quantumchemical Calculation of Flourine-Containing Oxidizers of the Differential Fuels (Hardcover, Illustrated Ed)
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Quantumchemical Calculation of Flourine-Containing Oxidizers of the Differential Fuels (Hardcover, Illustrated Ed)
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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.
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