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Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory
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10.1063/1.2133729
/content/aip/journal/jcp/123/21/10.1063/1.2133729
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/21/10.1063/1.2133729

Figures

Image of FIG. 1.
FIG. 1.

Convergency of for several terms of the series shown in Eq. (22).

Image of FIG. 2.
FIG. 2.

Contributions of the negative-energy states to . The energy is expressed in units of .

Image of FIG. 3.
FIG. 3.

Contributions of the negative-energy states to . The energy is expressed in units of .

Image of FIG. 4.
FIG. 4.

Relativistic (R) and nonrelativistic (nR) contributions from occupied orbitals to . indicates the principal quantum number of different orbitals.

Image of FIG. 5.
FIG. 5.

Relativistic (R) and nonrelativistic (nR) contributions from occupied orbitals to . indicates the principal quantum number of different orbitals.

Image of FIG. 6.
FIG. 6.

Relativistic (R) and non relativistic (nR) contributions from occupied orbitals to . indicates the principal quantum number of different orbitals.

Tables

Generic image for table
Table I.

Contributions to and for , Kr, Xe, Rn, Br, I, and At. All values are in ppm.

Generic image for table
Table II.

Contribution of relativistic -type orbitals to the paramagnetic part of at the PZOA level of approach. The last column shows the total value of . The mass-correction contribution is shown within parentheses.

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/content/aip/journal/jcp/123/21/10.1063/1.2133729
2005-12-07
2014-04-16
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistic effects on the nuclear magnetic shieldings of rare-gas atoms and halogen in hydrogen halides within relativistic polarization propagator theory
http://aip.metastore.ingenta.com/content/aip/journal/jcp/123/21/10.1063/1.2133729
10.1063/1.2133729
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