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Basis-set limit of the aurophilic attraction using the MP2 method: The examples of dimer and ion
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10.1063/1.2842081
/content/aip/journal/jcp/128/12/10.1063/1.2842081
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/12/10.1063/1.2842081

Figures

Image of FIG. 1.
FIG. 1.

The and structures of the ion, structure of the monomer and structure of the perpendicular dimer. Hydrogen atoms are depicted as small gray spheres, phosphorus atoms as large dark-gray, gold atoms as large black, and chlorine atoms as large white spheres.

Image of FIG. 2.
FIG. 2.

The comparison of calculated energies for ion, obtained using the original Karlsruhe (def-X and def2-X) basis sets, with the values obtained in the same sets, augmented with two uncontracted (def-X-A and def2-X-A) and two contracted (def-X-B and def2-X-B) -type functions.

Image of FIG. 3.
FIG. 3.

The values for ion, calculated in the selected Dunning type basis sets. Values given at the corresponds to the based on the total energies extrapolated to the basis set limit.

Image of FIG. 4.
FIG. 4.

Comparison of the calculated, noncounterpoise-corrected and corrected values for dimer, obtained using original def2-X Karlsruhe and augmented def2-X-A bases (two additional uncontracted functions). The black circle roughly corresponds to the earlier 1997 work Refs. 7 and 11 (also with two uncontracted functions).

Tables

Generic image for table
Table I.

The effective core potential influence on the calculated for . The keywords “def” and “def2” refer to the older and newer generation of Karlsruhe basis sets, respectively.

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Table II.

The influence of the ECP and basis set choice on the calculated [Eq. (1)] and (pm) for the dimer. The BSSE correction has been taken into account.

Generic image for table
Table III.

Selected bond lengths (in pm) for the ion.

Generic image for table
Table IV.

Calculated bond lengths for the monomer and its perpendicular dimer (in pm).

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/content/aip/journal/jcp/128/12/10.1063/1.2842081
2008-03-27
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Basis-set limit of the aurophilic attraction using the MP2 method: The examples of [ClAuPH3]2 dimer and [P(AuPH3)4]+ ion
http://aip.metastore.ingenta.com/content/aip/journal/jcp/128/12/10.1063/1.2842081
10.1063/1.2842081
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