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

Richard RM, Ball DW

Department of Chemistry, Cleveland State University, 2121 Euclid Avenue, Cleveland, OH, 44115, USA, d.ball@csuohio.edu.

As a follow-up study to our study on tetrazane (N(4)H(6)), we present computed thermodynamic properties of triazane (N(3)H(5)). 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). Figure Schematic diagram of the dielectric barrier discharge (left) and typical temporal profiles of voltage and current, as obtained from the simulations (right).

Published 6 December 2007 in J Mol Model, 14(1): 29-37.
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