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Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: A theoretical study based on the complex polarization propagator approach
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10.1063/1.2800024
/content/aip/journal/jcp/127/16/10.1063/1.2800024
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2800024
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Molecular structures of L-alanine: (a) neutral and (b) zwitterion.

Image of FIG. 2.
FIG. 2.

(Color online) Carbon -edge NEXAFS and XNCD spectra of L-alanine for neutral (top) and zwitterionic (bottom) structures. The theoretical spectra have been overall shifted to higher energy by 10.8 and , respectively, to match the onsets of the experimental absorption spectra for neutral (Ref. 22) and zwitterionic (Ref. 25) molecules. The effect of inclusion of core-polarization functions in the basis set is shown for the neutral form (circles). The experimental absorption spectrum is given in arbitrary units.

Image of FIG. 3.
FIG. 3.

(Color online) Nitrogen -edge NEXAFS and XNCD spectra of L-alanine for neutral (top) and zwitterionic (bottom) structures. The theoretical spectra have been overall shifted to higher energy by 12.2 and , respectively, to match the onsets of the experimental absorption spectra for neutral (Ref. 22) and zwitterionic (Ref. 25) molecules. The experimental absorption and circular dichroism spectra are given in arbitrary units. The experimental XNCD spectrum of the zwitterion is taken from Ref. 45.

Image of FIG. 4.
FIG. 4.

(Color online) Oxygen -edge NEXAFS and XNCD spectra of L-alanine for neutral (top) and zwitterionic (bottom) structures. The theoretical spectra have been overall shifted to higher energy by 13.9 and , respectively, to match the onsets of the experimental absorption spectra for neutral (Ref. 22) and zwitterionic (Ref. 25) molecules. The experimental absorption spectrum is given in arbitrary units.

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/content/aip/journal/jcp/127/16/10.1063/1.2800024
2007-10-31
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Near-edge x-ray absorption and natural circular dichroism spectra of L-alanine: A theoretical study based on the complex polarization propagator approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/127/16/10.1063/1.2800024
10.1063/1.2800024
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