(1) Institute of Catalysis, Siberian Division, Russian Academy of Sciences, Russia
Abstract:
This paper reports on quantum-chemical analysis of the linear structure of CuCl2 by Hartree-Fock (HF) and density functional theory (DFT) methods and also by time-dependent HF (TD HF) and DFT (TD DFT) techniques. Using pure DFT exchange correlation functional (B3LYP) yields the best agreement with the experimental electronic spectra of CuCl2. In this case, the odd electron is delocalized over the molecule, spin density on copper being 0.27. The ground state of the CuCl2 molecule is 2Πg with linear geometry.