ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Strictly localized molecular orbitals of compounds containing halogen-copper bond by the EMOA method

R. Boča

Department of Inorganic Chemistry, Slovak Technical University, 88037 Bratislava

Abstract:  Strictly localized molecular orbitals have been constructed explicitly from directional one-centric wave functions, i.e. from hybrid atomic orbitals. The EMOA method has been applied on series of compounds containing fluorine- and chlorine—copper bond. Binding energies and charge distributions have been calculated.

Full paper in Portable Document Format: 301a13.pdf

Chemical Papers 30 (1) 13–20 (1976)