Portal de Periódicos da CAPES

A theoretical study of the bent form of CuO2

1989; Elsevier BV; Volume: 164; Issue: 2-3 Linguagem: Inglês

10.1016/0009-2614(89)85019-5

1873-4448

Yuji Mochizuki, Umpei Nagashima, Shigeyoshi Yamamoto, Hiroshi Kashiwagi,

Copper-based nanomaterials and applications

The bent form of the CuO2 complex is investigated using ab initio multi-reference singly and doubly excited CI calculations. The equilibrium geometry and vibrational frequencies are determined. The ground state is characterized by charge transfer from the Cu 4s orbital to the in-plane antibonding π orbital of dioxygen. The complex has a large dipole moment of 7.3 D with the direction Cu+O2−. The calculated bond length and stretching frequency of the dioxygen moiety in CuO2 are 1.342 Å and 1161 cm−1, respectively. These values are very close to the corresponding values for the free superoxide, O2−. The calculated stretching frequencies of the complex are in good agreement with experiment.