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MB-RSPT calculations of reaction energies for the series of reactions including C1 to C4 molecules

V. Kellő, J. Noga, and "M. Urban

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

 

Abstract: The many-body Rayleigh—Schrödinger perturbation theory (MB-RSPT) up to the fourth-order was applied to calculations of reaction energies of 59 gas-phase reactions (including C1 to C4 hydrocarbons and some small organic oxygen-containing molecules) using the Gaussian double zeta plus polarization (DZ + P) basis set. We have shown types of reactions, for which MB-RSPT gives reaction energies within the chemical accuracy and types of reactions where even the complete fourth-order does not give the demanding accuracy.

Full paper in Portable Document Format: 392a245.pdf

 

Chemical Papers 39 (2) 245–254 (1985)

Friday, March 29, 2024

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