DOI: 10.1063/1.1726219. Calculation of the Field Gradient at the Deuteron in Formaldehyde

Calculation of the Field Gradient at the Deuteron in Formaldehyde

10.1063/1.1726219

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The best available approximate Hartree—Fock electronic wavefunctions are used to compute the field gradient at the deuteron in formaldehyde. The calculated values of the principal field-gradient tensor elements are (all in units of esu cm—3)qαα(C–H bond axis) = 8.769×1014, qββ=—4.783×1014, and qγγ(perpendicular to molecular plane) = —3.986×1014. The calculated values of the principal field-gradient tensor elements all lie within the experimental error of the measured quantities.

Bibliography

Lowe, J. T., & Flygare, W. H. (1964). Calculation of the Field Gradient at the Deuteron in Formaldehyde. The Journal of Chemical Physics, 41(7), 2153â2158.

Authors 2

J. T. Lowe (first)
W. H. Flygare (additional)

References 16 Referenced 13

10.1103/RevModPhys.23.69 / Rev. Mod. Phys. (1951)
10.1103/RevModPhys.32.303 / Rev. Mod. Phys. (1960)
10.1103/RevModPhys.32.307 / Rev. Mod. Phys. (1960)
10.1063/1.1725624 / J. Chem. Phys. (1964)
10.1063/1.1700951 / J. Chem. Phys. (1960)
10.1063/1.1741879 / J. Chem. Phys. (1955)
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{'key': '2024020823070252900_r9', 'first-page': '195', 'volume': 'A228', 'year': '1928', 'journal-title': 'Phil. Trans. Roy. Soc. (London)'} / Phil. Trans. Roy. Soc. (London) (1928)
10.1017/S0305004100021873 / Proc. Cambridge Phil. Soc. (1942)
10.1051/jcp/1949460497 / J. Chim. Phys. (1949)
10.1080/00268976300100021 / Mol. Phys. (1963)
10.1143/JPSJ.18.1174 / J. Phys. Soc. Japan (1963)
10.1103/RevModPhys.32.455 / Rev. Mod. Phys. (1960)
10.1063/1.1740588 / J. Chem. Phys. (1955)
{'key': '2024020823070252900_r16'}

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, 6:07 p.m.)
Indexed	1 year, 6 months ago (Feb. 9, 2024, 3:03 p.m.)
Issued	60 years, 11 months ago (Oct. 1, 1964)
Published	60 years, 11 months ago (Oct. 1, 1964)
Published Print	60 years, 11 months ago (Oct. 1, 1964)

Funders 0

None

BibTeX

@article{Lowe_1964, title={Calculation of the Field Gradient at the Deuteron in Formaldehyde}, volume={41}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1726219}, DOI={10.1063/1.1726219}, number={7}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lowe, J. T. and Flygare, W. H.}, year={1964}, month=oct, pages={2153–2158} }

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