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

Abstract

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.

Authors:
; ; ; ; ; ; ; ; ;
Publication Date:
Research Org.:
Stanford Linear Accelerator Center (SLAC)
Sponsoring Org.:
USDOE
OSTI Identifier:
896946
Report Number(s):
SLAC-PUB-12220
TRN: US200705%%17
DOE Contract Number:
AC02-76SF00515
Resource Type:
Conference
Resource Relation:
Conference: Contributed to 13th International Conference on X-ray Absorption Fine Structure (XAFS13), Stanford, California, 9-14 Jul 2006
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CHARGE TRANSPORT; CALCULATION METHODS; ABSORPTION SPECTRA; X-RAY SPECTRA; TRANSITION ELEMENT COMPOUNDS; OXIDES; CYANIDES; GROUND STATES; MULTIPLETS; CHEMICAL BONDS; Other,BIO

Citation Formats

de Groot, F.M.F., /Utrecht U., Hocking, R.K., /Stanford U., Chem. Dept., Piamonteze, C., /LBL, Berkeley, Hedman, B., Hodgson, K.O., Solomon, E.I., and /Stanford U., Chem. Dept. New Developments in Charge Transfer Multiplet Calculations: Projection Operations, Mixed-Spin States and pi-Bonding. United States: N. p., 2007. Web.
de Groot, F.M.F., /Utrecht U., Hocking, R.K., /Stanford U., Chem. Dept., Piamonteze, C., /LBL, Berkeley, Hedman, B., Hodgson, K.O., Solomon, E.I., & /Stanford U., Chem. Dept. New Developments in Charge Transfer Multiplet Calculations: Projection Operations, Mixed-Spin States and pi-Bonding. United States.
de Groot, F.M.F., /Utrecht U., Hocking, R.K., /Stanford U., Chem. Dept., Piamonteze, C., /LBL, Berkeley, Hedman, B., Hodgson, K.O., Solomon, E.I., and /Stanford U., Chem. Dept. Tue . "New Developments in Charge Transfer Multiplet Calculations: Projection Operations, Mixed-Spin States and pi-Bonding". United States. doi:. https://www.osti.gov/servlets/purl/896946.
@article{osti_896946,
title = {New Developments in Charge Transfer Multiplet Calculations: Projection Operations, Mixed-Spin States and pi-Bonding},
author = {de Groot, F.M.F. and /Utrecht U. and Hocking, R.K. and /Stanford U., Chem. Dept. and Piamonteze, C. and /LBL, Berkeley and Hedman, B. and Hodgson, K.O. and Solomon, E.I. and /Stanford U., Chem. Dept.},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Tue Jan 02 00:00:00 EST 2007},
month = {Tue Jan 02 00:00:00 EST 2007}
}

Conference:
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