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- W2016997098 abstract "Recent advances in the technical realization of high quality, many-electron wave functions for polyatomic molecules have provided the opportunity for examining molecular properties in a chemical sequence. In this article trends in the carbon inner shell one-electron eigenvalues, ϵ1s, and in the one-electron partitioned energies, e1s, are investigated for the species C, CH4, CH3F, CH2F2, and CHF3. The observed changes are smooth and may be rationalized in terms of a simple physical model. Inner-shell energy shifts in the sequence have comparable magnitude to those in the valence shells and offer the possibility of direct experimental measurement." @default.
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- W2016997098 date "2009-06-18" @default.
- W2016997098 modified "2023-10-10" @default.
- W2016997098 title "The influence of chemical substitution on inner shells" @default.
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- W2016997098 doi "https://doi.org/10.1002/qua.560010624" @default.
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