New Developments in Charge Transfer Multiplet Calculations: Projection Operations, Mixed-Spin States and pi-Bonding

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This paper presents a number of new additions to the charge transfer multiplet calculations as used in the calculation of L edge X-ray absorption spectra of 3d and 4d transition metal systems, both oxides and coordination compounds. The focus of the paper is on the consequences of the optimized spectral simulations for the ground state, where we make use of a recently developed projection technique. This method is also used to develop the concept of a mixed-spin ground state, i.e. a state that is a mixture of a high-spin and low-spin state due to spin-orbit coupling combined with strong covalency. ... continued below

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3 pages

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de Groot, F.M.F.; U., /Utrecht; Hocking, R.K.; /Stanford U., Chem. Dept.; Piamonteze, C.; /LBL, Berkeley et al. January 2, 2007.

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This paper presents a number of new additions to the charge transfer multiplet calculations as used in the calculation of L edge X-ray absorption spectra of 3d and 4d transition metal systems, both oxides and coordination compounds. The focus of the paper is on the consequences of the optimized spectral simulations for the ground state, where we make use of a recently developed projection technique. This method is also used to develop the concept of a mixed-spin ground state, i.e. a state that is a mixture of a high-spin and low-spin state due to spin-orbit coupling combined with strong covalency. The charge transfer mechanism to describe {pi}-bonding uses the mixing of the metal-to-ligand charge transfer (MLCT) channel in addition to the normal CT channel and allows for the accurate simulation of {pi}-bonding systems, for example cyanides.

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3 pages

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  • Contributed to 13th International Conference on X-ray Absorption Fine Structure (XAFS13), Stanford, California, 9-14 Jul 2006

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  • Report No.: SLAC-PUB-12220
  • Grant Number: AC02-76SF00515
  • Office of Scientific & Technical Information Report Number: 896946
  • Archival Resource Key: ark:/67531/metadc879415

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  • January 2, 2007

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  • Sept. 22, 2016, 2:13 a.m.

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  • Dec. 7, 2016, 6:13 p.m.

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de Groot, F.M.F.; U., /Utrecht; Hocking, R.K.; /Stanford U., Chem. Dept.; Piamonteze, C.; /LBL, Berkeley et al. New Developments in Charge Transfer Multiplet Calculations: Projection Operations, Mixed-Spin States and pi-Bonding, article, January 2, 2007; [Menlo Park, California]. (digital.library.unt.edu/ark:/67531/metadc879415/: accessed December 12, 2017), University of North Texas Libraries, Digital Library, digital.library.unt.edu; crediting UNT Libraries Government Documents Department.