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Analytical derivatives, pi bonding and d-s mixing in the ligand field molecular mechanics method
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UNSPECIFIED (2002) Analytical derivatives, pi bonding and d-s mixing in the ligand field molecular mechanics method. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 4 (18). pp. 4292-4297. doi:10.1039/b203815c ISSN 1463-9076.
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Official URL: http://dx.doi.org/10.1039/b203815c
Abstract
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.
| Item Type: | Journal Article | ||||
|---|---|---|---|---|---|
| Subjects: | Q Science > QD Chemistry Q Science > QC Physics |
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| Journal or Publication Title: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS | ||||
| Publisher: | ROYAL SOC CHEMISTRY | ||||
| ISSN: | 1463-9076 | ||||
| Official Date: | 2002 | ||||
| Dates: |
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| Volume: | 4 | ||||
| Number: | 18 | ||||
| Number of Pages: | 6 | ||||
| Page Range: | pp. 4292-4297 | ||||
| DOI: | 10.1039/b203815c | ||||
| Publication Status: | Published |
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