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The effect of symmetry restrictions upon the hyperfine properties

Hay, P. Jeffrey and Goddard, W. A., III (1971) The effect of symmetry restrictions upon the hyperfine properties. Chemical Physics Letters, 9 (4). pp. 356-361. ISSN 0009-2614. doi:10.1016/0009-2614(71)80242-7.

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The effect of spatial symmetry restrictions upon the calculated values of the hyperfine splitting constants is examined and results are reported for B, C, O and F. It is found that, if no symmetry restrictions are placed upon the unrestricted Hartree-Fock orbitals, the resulting hyperfine constants (except spin densities) are in good agreement with experiment and with configuration interaction calculations. Nuclear magnetic moments and quadrupole moments are reported on the basis of these calculations and the observed hyperfine structure.

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Goddard, W. A., III0000-0003-0097-5716
Additional Information:© 1971 Published by Elsevier B.V. Received 18 March 1971. Arthur Amos Noves Laboratory of Chemical Physics Contribution No. 4222 Partially supported by a National Science Foundation Grant (GP-15423). PJH NSF Predoctoral Fellow. WAG Alfred P. Sloan Fellow.
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NSF Predoctoral FellowshipUNSPECIFIED
Alfred P. Sloan FoundationUNSPECIFIED
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Arthur Amos Noves Laboratory of Chemical Physics4222
Issue or Number:4
Record Number:CaltechAUTHORS:20180802-140047979
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:88507
Deposited By: Donna Wrublewski
Deposited On:02 Aug 2018 21:08
Last Modified:16 Nov 2021 00:27

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