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Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
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10.1063/1.2133730
/content/aip/journal/jcp/123/20/10.1063/1.2133730
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2133730

Figures

Image of FIG. 1.
FIG. 1.

Dependence of the calculated coupling in with the number of additional tight functions added to the fully uncontracted cc-pVTZ basis set.

Image of FIG. 2.
FIG. 2.

Dependence of the calculated coupling in with the number of additional tight functions added to the fully uncontracted cc-pVTZ basis set.

Tables

Generic image for table
Table I.

Calculated one-bond SSCs for the series of tetrahydrides using the Hartree-Fock approximation. For comparison, four-component random-phase approximation (4-c RPA) and IORAmm calculations are also included (values in Hz).

Generic image for table
Table II.

Calculated spin-dependent and orbital contributions to and total relativistic correction (, defined as ) of one-bond SSCs for the series of tetrahydrides . In all cases the Hartree-Fock approximation has been employed. All values are in Hz.

Generic image for table
Table III.

Calculated one-bond SSCs for the series of tetrahydrides using different density functionals. All values were obtained using the DKH2-SO approximation (in Hz).

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/content/aip/journal/jcp/123/20/10.1063/1.2133730
2005-11-30
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistic calculation of indirect NMR spin-spin couplings using the Douglas-Kroll-Hess approximation
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/20/10.1063/1.2133730
10.1063/1.2133730
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