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On the Role of Fermi and Coulomb Correlation in Pericyclic Reactions

R. Ponec and M. Strnad

Institute of Chemical Process Fundamentals, Academy of Sciences of the Czech Republic, CZ-165 02 Prague

 

Abstract: The recently proposed similarity approach to the systematic investigation of the changes of electron correlation during the chemical reactions was generalized by introducing the spin-resolved similarity indices allowing the separate investigation of correlation effects between electrons with parallel and antiparallel spins. The approach was applied to the investigation of several selected pericyclic reactions, both forbidden and allowed. The main attention was devoted to the evaluation of the relative role of Fermi and Coulomb correlation, especially from the point of view of the differences between the allowed and forbidden reactions.

Full paper in Portable Document Format: 482a72.pdf

 

Chemical Papers 48 (2) 72–78 (1994)

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