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Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
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10.1063/1.4796461
/content/aip/journal/jcp/138/13/10.1063/1.4796461
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796461

Figures

Image of FIG. 1.
FIG. 1.

Spin rotation constants for H(a) and X(b) nuclei in the HX series. Open circles: experimental values; dotted lines with triangles: 4-c RPA relativistic calculations; and dashed line with filled circles: non-relativistic RPA calculations.

Image of FIG. 2.
FIG. 2.

Comparison between RPA relativistic effects (solid line with open circles) and SOPPA-CCSD non-relativistic correlation effects (dashed line with filled circles) for the spin rotation constants M X in the HX series.

Tables

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Table I.

Relativistic RPA values of spin-rotation constants M N (in kHz) for HX molecules (X=F,Cl,Br,I). Third column corresponds to the nuclear contribution, while column M rl is the calculation of the linear response Eq. (13) . The e-e and e-p contributions of L and S operators are also shown.

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Table II.

Correlation effects on the NR values of M X and M H in HX (X=H,F,Cl,Br,I). Values in kHz.

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Table III.

Comparison of relativistic RPA corrections, LRESC (Eq. (21) ) corrections and SO corrections to the spin-rotation constants M N for HX molecules (X=F,Cl,Br,I).

Generic image for table
Table IV.

HX Non-relativistic RPA , relativistic correction Δ R M N , correlation effects , “best estimate” and experimental values of the SR tensors in HX (in kHz).

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/content/aip/journal/jcp/138/13/10.1063/1.4796461
2013-04-02
2014-04-24
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Theoretical study of the nuclear spin-molecular rotation coupling for relativistic electrons and non-relativistic nuclei. II. Quantitative results in HX (X=H,F,Cl,Br,I) compounds
http://aip.metastore.ingenta.com/content/aip/journal/jcp/138/13/10.1063/1.4796461
10.1063/1.4796461
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