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Issue 18, 2002
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Analytical derivatives, π bonding and d–s mixing in the ligand field molecular mechanics method

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Abstract

Expressions are presented for the analytical energy derivatives of the ligand field stabilisation energy (LFSE) within the angular overlap model formalism. In addition to the σ-bonding contributions already incorporated in the ligand field molecular mechanics (LFMM) code, explicit contributions from π-bonding and d–s mixing have been added. Illustrative LFMM parameters are developed for planar [CuCl4]2− and tetragonal octahedral [CuCl6]4− to demonstrate that it is now possible to reproduce to high accuracy both the structures and the associated d–d transition energies.

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Publication details

The article was received on 19 Apr 2002, accepted on 18 Jul 2002 and first published on 12 Aug 2002


Article type: Paper
DOI: 10.1039/B203815C
Citation: Phys. Chem. Chem. Phys., 2002,4, 4292-4297
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    Analytical derivatives, π bonding and d–s mixing in the ligand field molecular mechanics method

    R. J. Deeth and D. L. Foulis, Phys. Chem. Chem. Phys., 2002, 4, 4292
    DOI: 10.1039/B203815C

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