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Ground-state multiplicities and d - d excitations of transition-metal complexes by effective Hamiltonian method (1996)

Soudackov, A. V. ; Tchougréeff, A. L. ; Misurkin, I. A.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 58 (1996), S. 161-173

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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: 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.

Additional Material: 8 Tab.

Type of Medium: Electronic Resource

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