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

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)