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Ab initio calculation of ESCA satellite intensities for a copper–chlorine complex
Author(s) -
Larsson S.,
de Mello P. Corrêa,
Hehenberger M.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560170412
Subject(s) - ab initio , chemistry , copper , atomic orbital , atomic physics , excitation , satellite , ab initio quantum chemistry methods , binding energy , planar , chlorine , ground state , molecular physics , electron , electronic structure , molecular orbital , computational chemistry , molecule , physics , computer graphics (images) , organic chemistry , quantum mechanics , astronomy , computer science
Ab initio SCF calculations carried out on the planar cluster CuCl 4 2− 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 3 d . The satellite state with the largest intensity may be described as a one‐electron excitation Cu 3 d → Cl 3 p .