There is substantial interest in the development of new high energy density materials (HEDMs). Heat of formation values are one of several important parameters used to assess the performance of HEDMs. It is desirable to be able to computationally determine the properties of theoretical compounds proposed for use as HEDMs. Recently two computational procedures have been proposed in determining gas phase heat of formation values (?Hof,(g)). The procedure using density functional theory developed by Byrd and Rice (2006) involves an atom and group equivalent method while the procedure proposed by Ohlinger et al. (2009) relies on a novel multilevel computational approach, known as T1. T1 approaches the accuracy of the G3MP2 method while at the same time reducing computation time by 2-3 orders of magnitude. We have compared the ability of these two procedures with regard to their ability to accurately calculate gas phase heat of formation values of HEDMs.

Comparison of two recently described procedures to effectively calculate the heat of formation values of energetic compounds

243rd National Meeting (2012)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.