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• W2086406905 endingPage "1108" @default.
• W2086406905 startingPage "1104" @default.
• W2086406905 abstract "We report initial results of a systematic study of the calculation of near-edge features in the x-ray absorption spectra of an atom in a molecular cluster as a function of different chemical environments and of varying prescriptions for the effective molecular potential of the excited electron. For a test-case comparison of the $K$ edges of Ge${mathrm{Cl}}_{4}$ and Ge${mathrm{H}}_{4}$, we find that the chemically induced changes in the molecular potential lead to large changes in the occurrence and strengths of bound-state and shape-resonance spectral features, in semiquantitative agreement with observation." @default.
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• W2086406905 date "1980-09-01" @default.
• W2086406905 modified "2023-10-16" @default.
• W2086406905 title "First-principles calculation of x-ray absorption-edge structure in molecular clusters" @default.
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• W2086406905 doi "https://doi.org/10.1103/physreva.22.1104" @default.
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