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Ab initio MRSDCI calculations of the g-tensor components of [Cu(H2O)6]2+ complexes

✍ Scribed by Hiroto Tachikawa

Publisher: Elsevier Science
Year: 1996
Tongue: English
Weight: 489 KB
Volume: 260
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(96)00922-0

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✦ Synopsis

The geometrical structure, electronic states and g-tensor values of the hydrated Cu 2+ ion, [Cu(H20)6] 2+ complex, have been studied by means of ab initio MO and MRSDCI methods. The ground state potential energy surface calculated as functions of the axial and equatorial Cu-O bond distances (rax and req) show two energy minima which correspond to elongated and compressed structures of the [Ctl(H20)6 ]2+ complex. For the elongated structure, the optimized geometry and ratio of the bond lengths (rax//req) were in good agreement with the structure determined by ESR and the EXAFS experiments. On the basis of second-order perturbation theory, g-tensor components of the complexes were calculated with the natural orbitals obtained by an MRSDCI calculation. For the elongated structure, the gll value is larger than g • ( gll = 2.400 and g i = 2.098) which is in agreement with the ESR experiment.

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