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Volumn 132, Issue 28, 2010, Pages 9715-9727

Probing valence orbital composition with iron Kβ x-ray emission spectroscopy

Author keywords

[No Author keywords available]

Indexed keywords

BOND LENGTH; ELECTROMAGNETIC WAVE EMISSION; EMISSION SPECTROSCOPY; IRON; LIGANDS; SPIN DYNAMICS; X RAY SCATTERING; X RAYS;

EID: 77954640213     PISSN: 00027863     EISSN: 15205126     Source Type: Journal    
DOI: 10.1021/ja101281e     Document Type: Article
Times cited : (248)

References (72)
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    • 77249175673 scopus 로고    scopus 로고
    • Using the protocol discussed in:, the TD-DFT transition energies for the lowest three excitations at the S-K-edge are 2409.248, 2410.337, and 2410.486 eV, respectively, and the corresponding eigenvectors consist to 99.9% of one single excitation. The simple one-electron approximation yields 2409.588, 2410.673, and 2410.816 eV. Thus, there is merely a small ∼ .3 eV shift to higher energy in the one-electron approximation, but overall little seems to be lost
    • Using the protocol discussed in: DeBeer George, S. and Neese, F. Inorg. Chem. 2010, 49, 1849 the TD-DFT transition energies for the lowest three excitations at the S-K-edge are 2409.248, 2410.337, and 2410.486 eV, respectively, and the corresponding eigenvectors consist to 99.9% of one single excitation. The simple one-electron approximation yields 2409.588, 2410.673, and 2410.816 eV. Thus, there is merely a small ∼ .3 eV shift to higher energy in the one-electron approximation, but overall little seems to be lost
    • (2010) Inorg. Chem. , vol.49 , pp. 1849
    • Debeer George, S.1    Neese, F.2
  • 70


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.