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The Quantum chemical Calculation of Fluorine-Containing Oxidizers of the Differential Fuels

Physical Chemistry

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Subject Scope: Applied Quantum Chemistry, Petrochemistry, Chemical Physics The calculation of traditional fluorine-containing (F2, OF2, N2F4, ClO3F, ClF5, ClF3) and oxygen-containing (OF2, O2, H2O2, N2O4, HNO3, ClO3F) oxidizers 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 optimizing 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) oxidizers 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 (qOmin 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 oxidizers of the differential fuels, that may be used to look for new more efficient non-pollution oxidizers.

Product Specifications

Format: hardcover
ASIN: 1600215394
Category: Books > Subjects > Science, Nature & Maths > Chemistry > Physical Chemistry
Domain: Amazon UK
Release Date: 01 September 2007
Listed Since: 21 September 2007

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The Quantum chemical Calculation of Fluorine-Containing Oxidizers of the Differential Fuels

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