作者
Michał Jaszuński, Michal Repisky, Taye B Demissie, Stanislav Komorovsky, Elena Malkin, Kenneth Ruud, Piotr Garbacz, Karol Jackowski, Włodzimierz Makulski
发表日期
2013/12/21
期刊
The Journal of Chemical Physics
卷号
139
期号
23
出版商
AIP Publishing
简介
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 C Cl=− 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 …
引用总数
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M Jaszuński, M Repisky, TB Demissie, S Komorovsky… - The Journal of Chemical Physics, 2013