Orbital-shell density functional in calculations on the intramolecular and intermolecular potentials for chromium atoms and benzene molecules

Calculations have been performed in the orbital-shell density-functional approximation from the nonempirical approximating quasiparticle density function, which show that the total potential energy surface for the CrBz complex is described by a two-well interaction potential. The minimum in the short-range part of the potential corresponds to an intramolecular bond in a bisarenechromium charge-transfer complex, while the minimum in the long-range part describes the molecular interaction between those components in atomically dispersed solutions of chromium in arene matrices. Good agreement with experiment is obtained.Translated from Teoreticheskaya i Éksperimental'naya Khimiya, Vol. 26, No. 2, pp. 218–220, March–April, 1990.