Journal
MOLECULAR PHYSICS
Volume 106, Issue 1, Pages 57-74Publisher
TAYLOR & FRANCIS LTD
DOI: 10.1080/00268970701832355
Keywords
electron correlation; multireference; Brillouin-Wigner; perturbation theory; Bergman reaction
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The multireference, state specific, second-order, Brillouin-Wigner perturbation theory is applied to the autoaromatisation of hex-3-ene-1,5-diyne, the Bergman reaction. Calculations are reported for the reactant (hex-3-ene-1,5-diyne), the transition state and the product (1,4-didehydrobenzene). A posteriori modifications are made which, in the case of a single reference function, recover the well-known formula of second-order many-body perturbation theory, i.e. Mller-Plesset (MP2) theory, and in the multireference case can be shown to be equivalent to state-specfic multireference Rayleigh-Schrdinger-like perturbation theory. Calculations are performed for a sequence of correlation consistent basis sets and, by extrapolation, complete basis set limits of the energetics of the Bergman reaction are estimated.
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