Complete basis set and gaussian computational study of bond dissociation energies, enthalpy of formation and rearrangement barriers for the XNO nitric oxide derivatives

摘要

Systematic computational studies of the XNO (X=H, F, Cl, and OH) molecular systems with complete basis set and gaussian abinitio methods were used for accurate evaluations of their enthalpies of formation, bond dissociation energies, relative energies, and activation barriers of rotation and isomerization. It was demonstrated that experimentally determined enthalpies of formation for nitrogen oxide derivatives are 2-3 kcal/mol higher than they should be. Better heats of formation, as well as bond dissociation energies for these molecular systems are offered. 1999 Elsevier Science B.V. All rights reserved.