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Spin-rotation and NMR shielding constants in HCl.

Content Provider	Semantic Scholar
Author	Jaszuński, Michał Repiský, Michal Demissie, Taye B. Komorovsky, Stanislav Malkin, Elena Ruud, Kenneth Garbacz, Piotr Jackowski, Karol Makulski, Włodzimierz
Copyright Year	2013
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.
Starting Page	234302
Ending Page	234302
Page Count	1
File Format	PDF HTM / HTML
Alternate Webpage(s)	http://munin.uit.no/bitstream/handle/10037/5868/article.pdf?isAllowed=y&sequence=1
PubMed reference number	24359362v1
Alternate Webpage(s)	https://doi.org/10.1063/1.4840295
DOI	10.1063/1.4840295
Journal	The Journal of chemical physics
Volume Number	139
Issue Number	23
Language	English
Access Restriction	Open
Subject Keyword	Cefaclor Chlorine Estimated Hydrochloric Acid Hydrogen Isotopes Kilohertz Magnetic Resonance Imaging part per million (ppm)
Content Type	Text
Resource Type	Article

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