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Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitalsa)
a)Dedicated to Professor Rubén Contreras on the occasion of his 65th birthday.
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10.1063/1.1845391
/content/aip/journal/jcp/122/6/10.1063/1.1845391
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/6/10.1063/1.1845391

Figures

Image of FIG. 1.
FIG. 1.

Core MO contribution to the relativistic corrections of in noble gases. A power law behavior is observed in both linear response corrections ( and ) and mean expectation values (, ). The orbital contribution to the is also depicted.

Tables

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Table I.

Calculations of the relativistic corrections to the diamagnetic nuclear magnetic shielding arising from the LR-ESC formalism for Ar and Xe with different basis sets (values given in ppm).

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Table II.

Relativistic corrections to the diamagnetic part of the isotropic shielding using the LR-ESC formalism and four-component linear response methods. All values given in ppm.

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Table III.

Second-order contributions to relativistic corrections of the diamagnetic part of the isotropic shielding . All values are given in ppm. In parenthesis are results taken from Table 1 of Ref. 17.

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Table IV.

First-order contributions to relativistic corrections of the diamagnetic part of the isotropic shielding . All values are given in ppm. Off-diagonal contributions included in the total values are not shown.

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/content/aip/journal/jcp/122/6/10.1063/1.1845391
2005-02-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Relativistic corrections to the diamagnetic term of the nuclear magnetic shielding: Analysis of contributions from localized orbitalsa)
http://aip.metastore.ingenta.com/content/aip/journal/jcp/122/6/10.1063/1.1845391
10.1063/1.1845391
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