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Ground‐state multiplicities and d—d excitations of transition‐metal complexes by effective Hamiltonian method
Author(s) -
Soudackov A. V.,
Tchougréeff A. L.,
Misurkin I. A.
Publication year - 1996
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/(sici)1097-461x(1996)58:2<161::aid-qua5>3.0.co;2-w
Subject(s) - hamiltonian (control theory) , ground state , excitation , transition metal , atomic physics , chemistry , metal , spectral line , physics , ion , condensed matter physics , quantum mechanics , mathematical optimization , biochemistry , mathematics , organic chemistry , catalysis
Magnetic and optical properties of transition‐metal complexes are governed by the ground state and the low‐energy excitation spectrum of the d ‐shell of the central transition metal ion. These spectra are successfully fit to the crystal field theory. We present here an account of the effective Hamiltonian method recently developed to calculate the ground state and the excitations of the d ‐shells of transition‐metal complexes and report the results of its application to some complexes of particular interest. © 1996 John Wiley & Sons, Inc.