A new method for the description of ligand field states based on multiple scatteringXα results : application to CrCl4
- 1 March 1980
- journal article
- research article
- Published by Taylor & Francis in Molecular Physics
- Vol. 39 (4) , 1001-1011
- https://doi.org/10.1080/00268978000100851
Abstract
Multiple scattering Xα calculations are reported for neutral CrCl4. An original MO description of the ligand field states based on the MS Xα wave-functions is proposed and leads to a very satisfactory interpretation of the electronic absorption spectrum. In addition, the potential energy curve corresponding to a stretching deformation is calculated and compared with experiment.Keywords
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