Theoretical support for the latest assignment of the electronic spectrum of [CrOCl4]?
- 1 January 1990
- journal article
- research article
- Published by Royal Society of Chemistry (RSC) in J. Chem. Soc., Dalton Trans.
- No. 1,p. 365-368
- https://doi.org/10.1039/dt9900000365
Abstract
Optimised basis set discrete variational Xα self-consistent charge calculations of the electronic spectrum for the [CrOCl4]– ion have been performed. The agreement between observed and calculated d–d and charge-transfer transition energies is excellent. The first two absorption bands are definitely calculated to be d–d in origin. This agrees with the latest assignment, based on a reinvestigation of the low-temperature polarised absorption spectrum, and refutes earlier suggestions based on ab initio configuration interaction and multiple scattering Xα computations.Keywords
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