TY - JOUR
T1 - G2, G3, and Complete Basis Set Calculations on the Thermodynamic Properties of Triazane
AU - Richard, Ryan M.
N1 - 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.
PY - 2008/1/1
Y1 - 2008/1/1
N2 - 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 .
AB - 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 .
KW - G2 G3 CBS-QB3 CBS-APNO High energy materials Thermodynamic properties Triazane
UR - https://engagedscholarship.csuohio.edu/scichem_facpub/86
UR - http://link.springer.com/article/10.1007/s00894-007-0247-y
U2 - 10.1007/s00894-007-0247-y
DO - 10.1007/s00894-007-0247-y
M3 - Article
VL - 14
JO - Journal of Molecular Modeling
JF - Journal of Molecular Modeling
ER -