DOI: 10.1063/1.1672957. Magnetic Properties of Polyatomic Molecules. II. Proton Magnetic Shielding Constants in H2O, NH3, CH4, and CH3F

Magnetic Properties of Polyatomic Molecules. II. Proton Magnetic Shielding Constants in H2O, NH3, CH4, and CH3F

10.1063/1.1672957

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Proton magnetic shielding constants in H2O, NH3, CH4, and CH3F molecules have been evaluated by the perturbed HF scheme, by employing extended basis sets of Slater orbitals. Explicit formulas for both diamagnetic and paramagnetic contributions to the observable are given, for a gauge transformation corresponding to any change of the origin of the external vector potential. The calculated results are in fairly good agreement with the experimental data, when the chosen gauge is coincident with the central nucleus of the molecule.

Bibliography

Arrighini, G. P., Maestro, M., & Moccia, R. (1970). Magnetic Properties of Polyatomic Molecules. II. Proton Magnetic Shielding Constants in H2O, NH3, CH4, and CH3F. The Journal of Chemical Physics, 52(12), 6411â6415.

Authors 3

G. P. Arrighini (first)
M. Maestro (additional)
R. Moccia (additional)

References 11 Referenced 77

10.1063/1.1670155 / J. Chem. Phys. (1968)
10.1063/1.1733319 / J. Chem. Phys. (1962)
10.1063/1.1703259 / J. Chem. Phys. (1965)
10.1063/1.1670388 / J. Chem. Phys. (1968)
10.1063/1.1672021 / J. Chem. Phys. (1969)
{'key': '2024020906415288600_r6', 'first-page': '509', 'volume': '49', 'year': '1961', 'journal-title': 'Am. Scientist'} / Am. Scientist (1961)
10.1063/1.1725962 / J. Chem. Phys. (1964)
10.1063/1.1701315 / J. Chem. Phys. (1962)
10.1063/1.1728027 / J. Chem. Phys. (1966)
10.1063/1.1728141 / J. Chem. Phys. (1966)
10.1007/BF00528149 / Theoret. Chim. Acta (1968)

Dates

Type	When
Created	21 years, 6 months ago (Feb. 6, 2004, 2:23 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 2:13 a.m.)
Indexed	1 year, 5 months ago (Feb. 24, 2024, 11:44 a.m.)
Issued	55 years, 2 months ago (June 15, 1970)
Published	55 years, 2 months ago (June 15, 1970)
Published Print	55 years, 2 months ago (June 15, 1970)

Funders 0

None

BibTeX

@article{Arrighini_1970, title={Magnetic Properties of Polyatomic Molecules. II. Proton Magnetic Shielding Constants in H2O, NH3, CH4, and CH3F}, volume={52}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1672957}, DOI={10.1063/1.1672957}, number={12}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Arrighini, G. P. and Maestro, M. and Moccia, R.}, year={1970}, month=jun, pages={6411–6415} }

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