ELECTRONIC-STRUCTURE OF THIOMETALATES [MS4](N-) (M=MO, W, RE) - XANES SPECTRA AND SCF-X-ALPHA-SW CALCULATIONS

Müller A, Wittneben V, Diemann E, Hormes J, Kuetgens U (1994)
CHEMICAL PHYSICS LETTERS 225(4-6): 359-363.

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Abstract
Sulfur K-edge XANES spectra of PPh4+ salts of the title species are reported. Assignments for the characteristic positions in the spectra are given and discussed. The energies of the pre-edge peaks and the main absorption edges are used to determine the ''crystal-field' splitting energies DELTA, i.e. the energy difference between the 2e and 4t2 levels (1.4 eV for [ReS4]-, 1.1 eV for [WS4]2-and [MoS4]2-) and the energies of some frontier orbitals (HOMO-LUMO region). These data are compared with results from Xalpha calculations, electronic absorption and ESCA spectra.
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Müller A, Wittneben V, Diemann E, Hormes J, Kuetgens U. ELECTRONIC-STRUCTURE OF THIOMETALATES [MS4](N-) (M=MO, W, RE) - XANES SPECTRA AND SCF-X-ALPHA-SW CALCULATIONS. CHEMICAL PHYSICS LETTERS. 1994;225(4-6):359-363.
Müller, A., Wittneben, V., Diemann, E., Hormes, J., & Kuetgens, U. (1994). ELECTRONIC-STRUCTURE OF THIOMETALATES [MS4](N-) (M=MO, W, RE) - XANES SPECTRA AND SCF-X-ALPHA-SW CALCULATIONS. CHEMICAL PHYSICS LETTERS, 225(4-6), 359-363.
Müller, A., Wittneben, V., Diemann, E., Hormes, J., and Kuetgens, U. (1994). ELECTRONIC-STRUCTURE OF THIOMETALATES [MS4](N-) (M=MO, W, RE) - XANES SPECTRA AND SCF-X-ALPHA-SW CALCULATIONS. CHEMICAL PHYSICS LETTERS 225, 359-363.
Müller, A., et al., 1994. ELECTRONIC-STRUCTURE OF THIOMETALATES [MS4](N-) (M=MO, W, RE) - XANES SPECTRA AND SCF-X-ALPHA-SW CALCULATIONS. CHEMICAL PHYSICS LETTERS, 225(4-6), p 359-363.
A. Müller, et al., “ELECTRONIC-STRUCTURE OF THIOMETALATES [MS4](N-) (M=MO, W, RE) - XANES SPECTRA AND SCF-X-ALPHA-SW CALCULATIONS”, CHEMICAL PHYSICS LETTERS, vol. 225, 1994, pp. 359-363.
Müller, A., Wittneben, V., Diemann, E., Hormes, J., Kuetgens, U.: ELECTRONIC-STRUCTURE OF THIOMETALATES [MS4](N-) (M=MO, W, RE) - XANES SPECTRA AND SCF-X-ALPHA-SW CALCULATIONS. CHEMICAL PHYSICS LETTERS. 225, 359-363 (1994).
Müller, Achim, Wittneben, V, Diemann, Ekkehard, Hormes, Josef, and Kuetgens, U. “ELECTRONIC-STRUCTURE OF THIOMETALATES [MS4](N-) (M=MO, W, RE) - XANES SPECTRA AND SCF-X-ALPHA-SW CALCULATIONS”. CHEMICAL PHYSICS LETTERS 225.4-6 (1994): 359-363.
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