화학공학소재연구정보센터
Journal of Physical Chemistry, Vol.100, No.15, 6161-6166, 1996
The Spatial Extent of the V-State of Ethylene and Its Relation to Dynamic Correlation in the Cope Rearrangement
The classical problem of the extent of Rydberg-valence mixing for the V state of ethylene is re-examined using a large basis set and several different approaches to selecting configurations. The results are interpreted in terms of the general need for dynamic sigma-pi correlation in pi-electron systems. The effect of dynamic correlation on the activation energy of the Cope rearrangement is especially noted.