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Ab initio calculation of ESCA satellite intensities for a copper-chlorine complex (1980)

Larsson, S. ; de Mello, P. Corrêa ; Hehenberger, M.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 17 (1980), S. 719-724

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Ab initio SCF calculations carried out on the planar cluster CuCl42- suggest that the strong satellites at the high-binding energy side of inner-shell ESCA lines of Cu are due to charge relaxations in the σ-bonding orbitals which mix with Cu 3d. The satellite state with the largest intensity may be described as a one-electron excitation Cu 3d → Cl 3p.

Additional Material: 2 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560170412

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