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Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism
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10.1063/1.4742175
/content/aip/journal/jcp/137/5/10.1063/1.4742175
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4742175

Figures

Image of FIG. 1.
FIG. 1.

Geometries of Hg(cys)2 (upper panel) and HgCl2-crown-S6 (lower panel) molecules.

Image of FIG. 2.
FIG. 2.

Electric field gradient V cc (in a.u.) vs. the effective contact density (in bohr−3) for mercury compounds calculated using the NESC/HF method (lower panel) and the NESC/MP2 method (upper panel). Black squares label the Hg(II) compounds, red dot the Hg(I) compound, and blue diamonds the Hg(IV) compounds.

Image of FIG. 3.
FIG. 3.

Electric field gradient V cc (in a.u., lower panel) and the effective contact density (in bohr−3, upper panel) vs. deformation density for mercury compounds calculated using the NESC/MP2 method. Black squares label the Hg(II) compounds, red dot the Hg(I) compound, and blue diamonds the Hg(IV) compounds.

Tables

Generic image for table
Table I.

Electric field gradients V cc (in a.u.) calculated for hydrogen halides HX (X = F, Cl, Br, I, At) using the HF method. Basis sets and molecular geometries are taken from Ref. 10. The point charge nucleus model is used.

Generic image for table
Table II.

Electric field gradients V cc (in a.u.) calculated for hydrogen halides HX (X = F, Cl, Br, I, At) using the NESC/HF and NESC/MP2 methods. The basis sets and molecular geometries are taken from Ref. 10. The finite size nucleus model is used.

Generic image for table
Table III.

Electric field gradients V cc (in a.u.) calculated for a set of HgX2 (X = Cl, Br, I, CH3) compounds. The molecular geometries are taken from Ref. 14. The uncontracted QZ basis set as described in Ref. 14 is used for all atoms.

Generic image for table
Table IV.

Electric field gradients V cc (in a.u.) and effective contact densities (in bohr−3) calculated for a set of mercury compounds. The molecular geometries are taken from Refs. 14 and 47, and 17. The modified SARC basis set (see text) is used for mercury and the TZVPP basis set is used for other elements.

Generic image for table
Table V.

Results of the natural population analysis of the relaxed NESC/MP2 density matrix for mercury compounds. See header of Table IV for detail on basis sets and geometries.

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/content/aip/journal/jcp/137/5/10.1063/1.4742175
2012-08-07
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistically corrected electric field gradients calculated with the normalized elimination of the small component formalism
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/5/10.1063/1.4742175
10.1063/1.4742175
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