Title

G2, G3, and Complete Basis Set Calculations on the Thermodynamic Properties of Triazane

Document Type

Article

Publication Date

1-1-2008

Publication Title

Journal of Molecular Modeling

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.

DOI

10.1007/s00894-007-0247-y

Volume

14

Issue

1