The NMR indirect nuclear spin-spin coupling constant of the HD molecule

被引：11
|
作者：
Helgaker, Trygve [1 ]
Jaszunski, Michal [2 ]
Garbacz, Piotr [3 ]
Jackowski, Karol [3 ]
机构：
[1] Univ Oslo, Dept Chem, Ctr Theoret & Computat Chem, N-0315 Oslo, Norway
[2] Polish Acad Sci, Inst Organ Chem, PL-01224 Warsaw, Poland
[3] Univ Warsaw, Dept Chem, Lab NMR Spect, PL-02093 Warsaw, Poland
来源：
MOLECULAR PHYSICS | 2012年 / 110卷 / 19-20期
关键词：
indirect nuclear spin-spin coupling constants; HD molecule; ab initio FCI calculations; gas-phase H-2 NMR; MAGNETIC-FIELD; DEPENDENCE; LIMIT;
D O I：
10.1080/00268976.2012.729097
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
We present new calculated and experimental values of the NMR indirect nuclear spin-spin coupling constant in HD. In the quantum-chemical ab initio calculations, the full configuration-interaction (FCI) method is used, yielding an equilibrium value of 41.22 Hz in the basis-set limit. Adding a calculated zero-point vibrational correction of 1.89 Hz and a temperature correction of 0.20 Hz at 300 K, we obtain a total calculated spin-spin coupling constant of J(FCI)(HD) = 43.31(5) Hz at 300 K. This result is within the error bars of the experimental gas-phase NMR value, J(exp)(HD) = 43.26(6) Hz, obtained by extrapolating values measured in HD-He mixtures to zero density.
引用
收藏
页码：2611 / 2617
页数：7
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