✦ LIBER ✦

A theoretical study of the bent form of CuO2

✍ Scribed by Yuji Mochizuki; Umpei Nagashima; Shigeyoshi Yamamoto; Hiroshi Kashiwagi

Publisher: Elsevier Science
Year: 1989
Tongue: English
Weight: 483 KB
Volume: 164
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(89)85019-5

No coin nor oath required. For personal study only.

✦ Synopsis

The bent form of the CuOZ 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 n orbital of dioxygen. The complex has a large dipole moment of 7.3 D with the direction Cu+Oy The calculated bond length and stretching frequency of the dioxygen moiety in CuO, are 1.342 8, and 116 1 cm-', respectively. These values are very close to the corresponding values for the free superoxide, 0,. The calculated stretching frequencies of the complex are in good agreement with experiment.

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