Molecular orbital calculations on some copper complexes
1971; Elsevier BV; Volume: 8; Issue: 4 Linguagem: Inglês
10.1016/0009-2614(71)80055-6
ISSN1873-4448
AutoresN.J. Trappeniers, G. de Brouckère, C.A. Ten Seldam,
Tópico(s)Solid-state spectroscopy and crystallography
ResumoA semi-empirical MO calculation has been made on a number of copper complexes which are of interest in EPR and in quantum chemistry: CuCl42−, CuCl4, CuCl4(NH3)2. Details are given about the charge distribution, overlap populations, and sequence of orbital energies.
Referência(s)