DOI: 10.1063/1.1727325. Calculation of Magnetic Shielding Constants of Diatomic Molecules. I. General Theory and Application to HF Molecule [Penn]

Calculation of Magnetic Shielding Constants of Diatomic Molecules. I. General Theory and Application to HF Molecule

10.1063/1.1727325

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A general method is derived for the calculation of magnetic shielding constants of diatomic molecules from SCF LCAO MO functions. The method is based on the introduction of gauge-invariant atomic orbitals and is similar with previous calculations of diamagnetic susceptibilities. The only approximation that is used, in addition to the uncertainties in the wavefunctions, is connected with the determination of certain effective average excitation energies. The method is applied to the HF molecule and leads to a value of 4.009×10−5 for the proton shielding constant and of −7.058×10−5 for the second-order paramagnetic term. The agreement with the corresponding experimental quantities, 3.13×10−5 and −7.96×10−5, respectively, is fair. A value of 40.589×10−5 is obtained for the fluorine shielding constant and of −7.570×10−5 for the second-order paramagnetic term. The agreement with the experimental second-order paramagnetic term, −6.79×10−5, is quite satisfactory.

Bibliography

Zeroka, D., & Hameka, H. F. (1966). Calculation of Magnetic Shielding Constants of Diatomic Molecules. I. General Theory and Application to HF Molecule. The Journal of Chemical Physics, 45(1), 300â311.

Authors 2

Daniel Zeroka (first)
Hendrik F. Hameka (additional)

References 23 Referenced 42

{'key': '2024020901055565700_r1'}
10.1016/0031-8914(62)90078-2 / Physica (1962)
10.1016/S0031-8914(63)80196-2 / Physica (1963)
10.1016/S0031-8914(63)80197-4 / Physica (1963)
10.1063/1.1725424 / J. Chem. Phys. (1964)
{'key': '2024020901055565700_r6'}
10.1103/RevModPhys.23.69 / Rev. Mod. Phys. (1951)
{'key': '2024020901055565700_r8'}
{'key': '2024020901055565700_r9', 'first-page': '281', 'volume': '6', 'year': '1961', 'journal-title': 'Bull. Am. Phys. Soc.'} / Bull. Am. Phys. Soc. (1961)
10.1103/PhysRev.121.807 / Phys. Rev. (1961)
10.1063/1.1701314 / J. Chem. Phys. (1962)
10.1080/00268975900100061 / Mol. Phys. (1959)
10.1063/1.1731988 / J. Chem. Phys. (1961)
10.1063/1.1726058 / J. Chem. Phys. (1964)
10.1063/1.1725621 / J. Chem. Phys. (1964)
10.1103/RevModPhys.32.245 / Rev. Mod. Phys. (1960)
{'key': '2024020901055565700_r16'}
{'key': '2024020901055565700_r17'}
{'key': '2024020901055565700_r18', 'first-page': '1112', 'volume': '36', 'year': '1962', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1962)
{'key': '2024020901055565700_r18a', 'first-page': '1086', 'volume': '43', 'year': '1965', 'journal-title': 'J. Chem. Phys.'} / J. Chem. Phys. (1965)
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10.1080/00268975800100261 / Mol. Phys. (1958)

Dates

Type	When
Created	20 years, 7 months ago (Jan. 9, 2005, 4:42 a.m.)
Deposited	1 year, 6 months ago (Feb. 8, 2024, 8:06 p.m.)
Indexed	11 months, 1 week ago (Sept. 25, 2024, 7:07 a.m.)
Issued	59 years, 2 months ago (July 1, 1966)
Published	59 years, 2 months ago (July 1, 1966)
Published Print	59 years, 2 months ago (July 1, 1966)

Funders 0

None

BibTeX

@article{Zeroka_1966, title={Calculation of Magnetic Shielding Constants of Diatomic Molecules. I. General Theory and Application to HF Molecule}, volume={45}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1727325}, DOI={10.1063/1.1727325}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Zeroka, Daniel and Hameka, Hendrik F.}, year={1966}, month=jul, pages={300–311} }

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