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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)

Thursday, March 28, 2024

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