Relativistically corrected nuclear magnetic resonance chemical shifts calculated with the normalized elimination of the small component using an effective potential-NMR chemical shifts of molybdenum and tungsten

Content Provider	Semantic Scholar
Author	Filatov, Michael Cremer, Dieter
Copyright Year	2003
Abstract	95 Mo and 183 W, respectively, which is mainly due to improvements in the paramagnetic contributions. The relationship between electronic structure of a molecule and the relativistic paramagnetic corrections is discussed. Relativistic effects for the diamagnetic part of the magnetic shielding caused by a relativistic contraction of the s, p orbitals in the core region concern only the shielding values, however, have little consequence for the shift values because of the large independence from electronic structure and a cancellation of these effects in the shift values. It is shown that the relativistic corrections can be improved by level shift operators and a B3LYP hybrid functional, for which Hartree‐Fock exchange is reduced to 15%. © 2003 American Institute of Physics. @DOI: 10.1063/1.1580091#
Starting Page	701
Ending Page	712
Page Count	12
File Format	PDF HTM / HTML
DOI	10.1063/1.1580091
Volume Number	119
Alternate Webpage(s)	https://sites.smu.edu/dedman/catco/publications/pdf/JChemPhys_119_701_2003.pdf
Alternate Webpage(s)	https://doi.org/10.1063/1.1580091
Language	English
Access Restriction	Open
Content Type	Text
Resource Type	Article