ELECTRON PAIR OPERATOR STUDIES OF ELECTRON CORRELATION IN WEAKLY BOUND MOLECULES

Abstract

Large basis sets have been used for the ab initio treatment of the potential energy surfaces of weakly bound complexes between HF and CO and NN. Self-consistent field and correlated calculations were carried out. The correlated treatments used electron pair operator approaches to obtain both variational and coupled cluster wavefunctions. These calculations indicate the importance of monomer polarization in formation of the complex and serve to refine structural parameters determined from microwave spectra.