DOI: 10.1063/1.1726058. Theory of Nuclear Magnetic Shielding in Diatomic Molecules

Theory of Nuclear Magnetic Shielding in Diatomic Molecules

10.1063/1.1726058

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A variation-perturbation method is employed for the calculation of the magnetic shielding tensor for the nuclei of a series of diatomic molecules (H2, Li2, N2, F2, LiH, HF, LiF). The SCF—LCAO—MO functions of Ransil are used as unperturbed solutions and polynomials are introduced to represent the orbital perturbations. For certain nuclei (e.g., F in HF, N in N2), special perturbation functions are required to account for the pi-orbital nodes. Although no total shielding measurements are available, the paramagnetic contributions can be compared with those calculated from spin—rotational constants. Good agreement is found for H2, H in LiH and HF, Li and F in LiF, but larger errors appear for the other nuclei. Estimates for the shielding anisotropy ΔσN and average shielding 〈σN〉 of some of the nuclei are given that should be accurate to ±10%. Since relative chemical shifts for H, Li, and F in several molecules can be obtained from these results, some experimental tests of the theory by standard NMR measurements are possible.

Bibliography

Kolker, H. J., & Karplus, M. (1964). Theory of Nuclear Magnetic Shielding in Diatomic Molecules. The Journal of Chemical Physics, 41(5), 1259â1266.

Authors 2

H. J. Kolker (first)
M. Karplus (additional)

References 48 Referenced 94

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Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 1:59 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 5:51 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 1:44 p.m.)
Issued	60 years, 11 months ago (Sept. 1, 1964)
Published	60 years, 11 months ago (Sept. 1, 1964)
Published Print	60 years, 11 months ago (Sept. 1, 1964)

Funders 0

None

BibTeX

@article{Kolker_1964, title={Theory of Nuclear Magnetic Shielding in Diatomic Molecules}, volume={41}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1726058}, DOI={10.1063/1.1726058}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Kolker, H. J. and Karplus, M.}, year={1964}, month=sep, pages={1259–1266} }

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