DOI: 10.1063/1.1727812. Deuteron Quadrupole Coupling Constant in CH3D

Deuteron Quadrupole Coupling Constant in CH3D

10.1063/1.1727812

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

The deuteron electric-field gradient qD and quadrupole coupling constant (eqQ/h)D for CH3D have been calculated from extended basis-set LCAO-MO-SCF wavefunctions determined by Woznick for this system. Comparison of the results for different wavefunctions and different distances suggest that a reasonable theoretical estimate is (eqQ/h)D=210±30 kc/sec. Since this disagrees significantly with the present experimental estimate [(eqQ/h)D=100±50 kc/sec], a more refined measurement would be desirable. Simplified schemes are examined for calculating (eqQ/h)D with neglect of three-center integrals or introduction of a two-center model; errors of 5% to 20% result.

Bibliography

Caves, T., & Karplus, M. (1966). Deuteron Quadrupole Coupling Constant in CH3D. The Journal of Chemical Physics, 45(5), 1670â1673.

Authors 2

T. Caves (first)
M. Karplus (additional)

References 27 Referenced 27

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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, 8:18 p.m.)
Indexed	1 year, 6 months ago (Feb. 10, 2024, 8:10 a.m.)
Issued	58 years, 11 months ago (Sept. 1, 1966)
Published	58 years, 11 months ago (Sept. 1, 1966)
Published Print	58 years, 11 months ago (Sept. 1, 1966)

Funders 0

None

BibTeX

@article{Caves_1966, title={Deuteron Quadrupole Coupling Constant in CH3D}, volume={45}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1727812}, DOI={10.1063/1.1727812}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Caves, T. and Karplus, M.}, year={1966}, month=sep, pages={1670–1673} }

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