Quantum-chemical analysis of the CuCl2 molecule

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 ²Π_g with linear geometry.