Abinitio self‐consistent field and configuration interaction study of Cu5O and Ag5O as models for oxygen chemisorption on Cu(100) and Ag(100)

摘要: The lowest electronic states of Cu5O and Ag5O arising from interaction atomic oxygen (3P) the isolated cluster model on 2E or 4A2 have been studied at SCF, CASCI, MP2, CIPSI levels using nonempirical pseudopotentials for Ar (Kr) cores Cu (Ag). ground state is found to be but only after inclusion correlation effects. However, energy difference between 2A1 rather small. effects analyzed in terms nondynamical dynamical contributions. It shown that SCF values account about 25%–30% total binding energy, whereas contributions allow recover 50% value. Thus, must included order describe properly oxygen‐cluster occurring these systems. Results are good agreement with recent all electron CI studies carried out (2E).