Spin-rotation and NMR shielding constants in HCl

The Journal of Chemical Physics
Michał JaszuńskiWłodzimierz Makulski

Abstract

The spin-rotation and nuclear magnetic shielding constants are analysed for both nuclei in the HCl molecule. Nonrelativistic ab initio calculations at the CCSD(T) level of approximation show that it is essential to include relativistic effects to obtain spin-rotation constants consistent with accurate experimental data. Our best estimates for the spin-rotation constants of (1)H(35)Cl are CCl = -53.914 kHz and C(H) = 42.672 kHz (for the lowest rovibrational level). For the chlorine shielding constant, the ab initio value computed including the relativistic corrections, σ(Cl) = 976.202 ppm, provides a new absolute shielding scale; for hydrogen we find σ(H) = 31.403 ppm (both at 300 K). Combining the theoretical results with our new gas-phase NMR experimental data allows us to improve the accuracy of the magnetic dipole moments of both chlorine isotopes. For the hydrogen shielding constant, including relativistic effects yields better agreement between experimental and computed values.

References

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Citations

Nov 25, 2014·The Journal of Chemical Physics·I Agustín AucarMartín C Ruiz de Azúa
Jan 8, 2016·Physical Chemistry Chemical Physics : PCCP·Taye Beyene Demissie
Jan 17, 2015·Magnetic Resonance in Chemistry : MRC·Włodzimierz Makulski
May 18, 2020·The Journal of Chemical Physics·Michal RepiskyVladimir G Malkin
Jan 5, 2017·The Journal of Chemical Physics·Michał JaszuńskiKenneth Ruud
Sep 6, 2014·The Journal of Physical Chemistry. a·Michał JaszuńskiKenneth Ruud

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Methods Mentioned

BETA
Nuclear Magnetic
NMR
nuclear

Software Mentioned

GIAOs
ReSpect
CFOUR

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