Collect. Czech. Chem. Commun. 1984, 49, 1731-1735

Study of potential curves by UHF type methods. Inversion and dissociation of NH3 molecule

Viliam Klimo and Jozef Tiňo

Polymer Institute, Center of Chemical Research, Slovak Academy of Sciences, 842 36 Bratislava


Geometry and energy parameters of individual dissociation intermediate steps of the NH3 molecule, geometry of the saddle point, and the inversion barrier of NH3 have been calculated by the UMP2 method in the minimum basis set augmented with the bond functions. A good agreement has been reached with experimental data and with results of more exact methods except for the dissociation energies of the NH3 and NH2 molecules. New values of heats of formation are suggested on the basis of these results: ΔHfo0 = 197 and 362 kJ/mol for the NH2 and NH molecules, respectively.