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Calibration of isomer shift using ab initio wave function methods
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10.1063/1.3094259
/content/aip/journal/jcp/130/12/10.1063/1.3094259
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3094259

Figures

Image of FIG. 1.
FIG. 1.

The cluster geometries used in the calculations, (a) in (b) in (c) , in , respectively (d) in perovskite (e) , in , respectively (f) , in , respectively (g) in (h) in SnO (i) , in SnS/SnSe, respectively (j) in .

Image of FIG. 2.
FIG. 2.

Calculated electron contact density (in ) vs experimental isomer shifts (in mm/s) for Sn clusters using SCF, MP2, and DFT (LDA) (Ref. 27), respectively.

Image of FIG. 3.
FIG. 3.

Calculated isomer shifts (in mm/s) vs experimental isomer shifts (in mm/s) for Sn clusters using SCF, MP2, and DFT (LDA) (Ref. 27), respectively.

Image of FIG. 4.
FIG. 4.

Pressure variation (in GPa) vs isomer shift (in mm/s) for perovskite structure. Experimental values are taken from Ref. 51.

Tables

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Table I.

Electron contact densities of clusters (a large constant of has been subtracted from all the values) along with structural references.

Generic image for table
Table II.

Experimental isomer shifts and isomer shifts calculated according to Eq. (5) using the contact densities given in Table I and the calibration constants obtained from linear fits in Fig. 2.

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/content/aip/journal/jcp/130/12/10.1063/1.3094259
2009-03-31
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Calibration of S119n isomer shift using ab initio wave function methods
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/12/10.1063/1.3094259
10.1063/1.3094259
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