Approaches to Heats of Formation

In assessing the potential value of a proposed energetic compound, important measures of performance are detonation velocity and pressure for explosives and specific impulse for propellants. One of the key factors in determining these properties is the energy that is produced in the decomposition or combustion process [1-4]. This can normally be estimated if the compound s heat of formation, AHf, is known. (There are also indications that the energy of decomposition is related to sensitivity toward initiation of detonation [5,6].) Thus a reliable value for AHf is essential to the evaluation of a compound. If the latter has not yet been synthesized, then its heat of formation must necessarily be obtained by a computational procedure. This may be true as well if only a very small amount has been prepared, or if the laboratory determination presents difficulties [7]. 

Within the density functional/ /) initio framework, several different approaches have been used to find AHf. These shall now be briefly described. 

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Politzer P, Lane P, Concha MC (2003) Computational approaches to heats of formation. In Politzer P, Murray JS (eds) Energetic materials, part 1. Decomposition, crystal and molecular properties, chap 9. Elsevier, Amsterdam... 

Atkins PW (1982) Physical Chemistry. Oxford University Press, Oxford Politzer P, Lane P, Concha MC (2003) Computational Approaches to Heats of Formation In Politzer PA, MimraylS (eds) Energetic Materials Part 1. Decomposition, Crystal and Molecular Properties (Theoretical and Computational Chemistry). Elsevier Science, Amsterdam, p 247 Byrd EEC, Rice BM (2006) J Phys Chem A 110 1005 Rice BM, Pai SV, Hare J (1999) Combust Flame 118 445... 

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