Theoretical studies of photoexcited state Cu atom reactions. I. Excited state responsible for H2 capture

Abstract

The determination of the electronic excited state of Cu which is responsible for H2 dissociation has been carried out by ab initio effective potential configuration interaction calculations. Energy surfaces for the interaction of H2 and Cu atoms in their ground (2S) and excited (2P and 2D) states are reported. The single determinant and CI calculations are analyzed. The results enlighten and support previous experimental work.