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

Authors

Ryan M. Richard, Cleveland State University
David W. Ball, Cleveland State UniversityFollow

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.

Recommended Citation

Richard, R.; Ball, D. G2, G3, and complete basis set calculations on the thermodynamic properties of triazane. Journal of Molecular Modeling 2008, 14, 29-37.

DOI

10.1007/s00894-007-0247-y

Publisher's Statement

“The final publication is available at link.springer.com”.

Volume

14

Issue

1