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G2, G3, and complete basis set calculations on the thermodynamic properties of triazane

Journal of Molecular Modeling volume 14, pages 29–37 (2008)Cite this article

Abstract

As a follow-up study to our study on tetrazane (N4H6), we present computed thermodynamic properties of triazane (N3H5). Calculated properties include optimized geometries, infrared vibrations, enthalpy of formation, enthalpy of combustion, and proton affinities. We have also mapped the potential energy surface as the molecule is rotated about the N-N bond. We have predicted a specific enthalpy of combustion for triazane of about -20 kJ g−1.

Schematic diagram of the dielectric barrier discharge (left) and typical temporal profiles of voltage and current, as obtained from the simulations (right)

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Acknowledgements

R. M. R. expresses appreciation to the Honors Program at Cleveland State University for their continued support.

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  1. Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH, 44115, USA

    Ryan M. Richard & David W. Ball

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  1. Ryan M. Richard
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  2. David W. Ball
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Correspondence to David W. Ball.

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Richard, R.M., Ball, D.W. G2, G3, and complete basis set calculations on the thermodynamic properties of triazane. J Mol Model 14, 29–37 (2008). https://doi.org/10.1007/s00894-007-0247-y

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