Calculation of Magnetic Shielding and Susceptibility of H<sub>2</sub>O and FOH with Gauge Invariant Gaussian Basis Set

Žaucer, Matjaž; Pumpernik, D.; Hladnik, Milan; Ažman, A.

doi:10.1515/zna-1976-1244

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B± -I Gotaxx • (4)1

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1978

1986

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Cited by 7 publications

(1 citation statement)

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“…For a given magnitude and direction of the external electric field the SCF-Hartree-Fock equation has been solved and the magnetic field perturbation has been determined by use of a standard finite perturbation procedure [6][7][8][9]. Such calculations were carried out for an external magnetic field density of 5000 T (~0.021a.u.)…”

Section: B± -I Gotaxx • (4)mentioning

confidence: 99%

Electric-field Dependence of Nuclear Magnetic Shielding and Susceptibility of Hydrogen and Hydrogen Fluoride Molecules

Žaucer

Ažman

1979

Zeitschrift Für Naturforschung A

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The components of the tensors ff' 1 ', and %( 2 >, which describe the linear and quadratic electric-field dependences of the nuclear magnetic shielding and susceptibility are computed for H2 and HF molecules using a gauge invariant double finite perturbation SCF approach. This approach is suitable for the discussion of intramolecular and intermolecular environmental effects and the effect of electric-field gradient is pointed out.

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Section: B± -I Gotaxx • (4)mentioning

confidence: 99%

Electric-field Dependence of Nuclear Magnetic Shielding and Susceptibility of Hydrogen and Hydrogen Fluoride Molecules

Žaucer

Ažman

1979

Zeitschrift Für Naturforschung A

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Fluorine and Oxygen

Jäger¹,

Jouanne²,

Keller-Rudek³

et al. 1986

F Fluorine

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Theoretical studies of the temperature dependence of magnetic shielding tensors: H2, HF, and LiH

Ditchfield

1981

Chemical Physics

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Calculation of Magnetic Shielding and Susceptibility of H₂O and FOH with Gauge Invariant Gaussian Basis Set

Abstract: Susceptibility and magnetic shieldings of all nuclei are calculated for water and hypofluorous acid. A finite perturbation SCF method with gauge invariant gaussian basis set is used. Results calculated with a slightly extended basis set agree well with experimental values.

Cited by 7 publications

References 3 publications

Electric-field Dependence of Nuclear Magnetic Shielding and Susceptibility of Hydrogen and Hydrogen Fluoride Molecules

Electric-field Dependence of Nuclear Magnetic Shielding and Susceptibility of Hydrogen and Hydrogen Fluoride Molecules

Fluorine and Oxygen

Theoretical studies of the temperature dependence of magnetic shielding tensors: H2, HF, and LiH

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Calculation of Magnetic Shielding and Susceptibility of H2O and FOH with Gauge Invariant Gaussian Basis Set

Abstract: Susceptibility and magnetic shieldings of all nuclei are calculated for water and hypofluorous acid. A finite perturbation SCF method with gauge invariant gaussian basis set is used. Results calculated with a slightly extended basis set agree well with experimental values.

Cited by 7 publications

References 3 publications

Electric-field Dependence of Nuclear Magnetic Shielding and Susceptibility of Hydrogen and Hydrogen Fluoride Molecules

Electric-field Dependence of Nuclear Magnetic Shielding and Susceptibility of Hydrogen and Hydrogen Fluoride Molecules

Fluorine and Oxygen

Theoretical studies of the temperature dependence of magnetic shielding tensors: H2, HF, and LiH

Contact Info

Product

Resources

About

Calculation of Magnetic Shielding and Susceptibility of H₂O and FOH with Gauge Invariant Gaussian Basis Set