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Title:Quantumchemical Calculation of Flourine-Containing Oxidizers of the Differential Fuels
Author:V A Babkin, G E Zaikov, R G Fedunov, A I Ivanov, K S Minsker & A L Berlin (eds)
ISBN:1600215394 : 9781600215391
Illustrations:tables & charts
Format:Hardback
Size:180x260mm
Pages:85
Weight: .39 Kg.
Published:Nova Science Publishers - September 2007
List Price: 85.99 Pounds Sterling
Availability:In Print
Subjects:Quantum & theoretical chemistry


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.

Introduction; The Brief Description of Quantum-Chemical Methods of Calculation; Results of Calculation and Discussion; The Correlation of Burning Parameters of Oxidisers Differential Fuels and Parameters of Quantumchemical Calculations; Theoretical Substantiation of Dependencies of Burning Parameters on the Minimum Negative Charge on Fluorine Atom of F-Oxidisers; Index.