ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Fourth-order MB RSPT calculations of the reaction energy and the equilibrium constant of the reaction 1/2 F₂ + 1/2 H₂ = HF

V. Kellö

Department of Physical Chemistry, Faculty of Natural Sciences, Komenský University, 842 15 Bratislava

Abstract: The many-body Rayleigh-Schroedinger perturbation theory (MB RSPT) truncated at the 4th order in energy, omitting triply excited configurations, was used to calc. potential energy curves and spectroscopic consts. of F₂, H₂, and HF. Reaction heats and equil. consts. of the gaseous phase reaction 1/2 F₂ + 1/2 H₂ = HF were calcd. for a series of temps. The results are in a fairly good agreement with the exptl. values.

Full paper in Portable Document Format: 363a289.pdf

Chemical Papers 36 (3) 289–299 (1982)