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Analytical derivatives, pi bonding and d-s mixing in the ligand field molecular mechanics method



Expressions are presented for the analytical energy derivatives of the ligand feld stabilisation energy ( LFSE) within the angular overlap model formalism. In addition to the sigma-bonding contributions already incorporated in the ligand feld molecular mechanics ( LFMM) code, explicit contributions from pi-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

Topics: QD, QC
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