Spin-rotation and nuclear shielding constants of sulfur hexafluoride

M. L. Palma; José Paulo Santos

doi:10.1080/00268970802112145

Spin-rotation and nuclear shielding constants of sulfur hexafluoride

M. L. Palma, José Paulo Santos

DF – Departamento de Física

Research output: Contribution to journal › Conference article › peer-review

3 Citations (Scopus)

Abstract

We present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using ab initio methods. The scalar and tensorial contributions to the spin-rotation constants and the diamagnetic and paramagnetic contributions to the nuclear shielding constant are calculated for the ³²SF₆ molecule. The corrections to the spin-rotation constants due to nuclear Thomas precession are evaluated and discussed. Our results are compared with previously reported experimental values.

Original language	English
Pages (from-to)	1241-1247
Number of pages	7
Journal	Molecular Physics
Volume	106
Issue number	9-10(SI)
DOIs	https://doi.org/10.1080/00268970802112145
Publication status	Published - May 2008
Event	20th Colloquium on High Resolution Molecular Spectroscopy - Dijon, France Duration: 3 Sept 2003 → 7 Sept 2003

Keywords

Ab initio calculations
Hexafluoride
Spin-rotation constants

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10.1080/00268970802112145

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title = "Spin-rotation and nuclear shielding constants of sulfur hexafluoride",

abstract = "We present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using ab initio methods. The scalar and tensorial contributions to the spin-rotation constants and the diamagnetic and paramagnetic contributions to the nuclear shielding constant are calculated for the 32SF6 molecule. The corrections to the spin-rotation constants due to nuclear Thomas precession are evaluated and discussed. Our results are compared with previously reported experimental values.",

keywords = "Ab initio calculations, Hexafluoride, Spin-rotation constants",

author = "Palma, {M. L.} and Santos, {Jos{\'e} Paulo}",

note = "Funding Information: This work was partially supported by FCT project POCTI/0303/2003 financed by the European Community Fund FEDER.; 20th Colloquium on High Resolution Molecular Spectroscopy ; Conference date: 03-09-2003 Through 07-09-2003",

year = "2008",

month = may,

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language = "English",

volume = "106",

pages = "1241--1247",

journal = "Molecular Physics",

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TY - JOUR

T1 - Spin-rotation and nuclear shielding constants of sulfur hexafluoride

AU - Palma, M. L.

AU - Santos, José Paulo

N1 - Funding Information: This work was partially supported by FCT project POCTI/0303/2003 financed by the European Community Fund FEDER.

PY - 2008/5

Y1 - 2008/5

N2 - We present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using ab initio methods. The scalar and tensorial contributions to the spin-rotation constants and the diamagnetic and paramagnetic contributions to the nuclear shielding constant are calculated for the 32SF6 molecule. The corrections to the spin-rotation constants due to nuclear Thomas precession are evaluated and discussed. Our results are compared with previously reported experimental values.

AB - We present a first theoretical determination of the hyperfine coupling constants of a spherical top molecule using ab initio methods. The scalar and tensorial contributions to the spin-rotation constants and the diamagnetic and paramagnetic contributions to the nuclear shielding constant are calculated for the 32SF6 molecule. The corrections to the spin-rotation constants due to nuclear Thomas precession are evaluated and discussed. Our results are compared with previously reported experimental values.

KW - Ab initio calculations

KW - Hexafluoride

KW - Spin-rotation constants

UR - http://www.scopus.com/inward/record.url?scp=51449098836&partnerID=8YFLogxK

U2 - 10.1080/00268970802112145

DO - 10.1080/00268970802112145

M3 - Conference article

AN - SCOPUS:51449098836

SN - 0026-8976

VL - 106

SP - 1241

EP - 1247

JO - Molecular Physics

JF - Molecular Physics

IS - 9-10(SI)

T2 - 20th Colloquium on High Resolution Molecular Spectroscopy

Y2 - 3 September 2003 through 7 September 2003

ER -

Spin-rotation and nuclear shielding constants of sulfur hexafluoride

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Keywords

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