Electron correlation in chemisorption

Abstract

The spin-polarized orbital (SPO) method, which utilizes the concept of different orbitals for different spins, has been used to study the effect of electron correlation on the process of adsorbing a foreign atom on a crystal surface. In contrast to the non-correlation band theory, the energy levels of the delocalized α or β SPO lie in two bands, while those of the localized chemisorption spin states lie outside these bands or in the gap between them. The existence conditions governing the occurrence of the chemisorption spin states have been fully analyzed. The above results are in agreement with those obtained by the resolvent method.