Molecular orbital cluster model study of Cu(001)/Cl

The Cl-Cu metal chemisorption is studied using molecular orbital theory. The surface is represented by a Cu cluster. The Cu atoms are described by a relativistic effective core potential having only one (4s1) valence electron. In particular, the Cl-Cu interlayer distance is calculated in order to complement the information obtained from recent LEED and SEXAFS studies and to calibrate the theoretical approach used. © 1984.