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

• Published in: International journal of quantum chemistry Vol. 58; no. 2; pp. 161 - 173
• Main Authors: Soudackov, A. V., Tchougréeff, A. L., Misurkin, I. A.
• Format: Journal Article
• Language: English
• Published: New York John Wiley & Sons, Inc 1996
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/(SICI)1097-461X(1996)58:2<161::AID-QUA5>3.0.CO;2-W

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.