Goddard, William A., III (1969) Core polarization and hyperfine structure of the B, C, N, O, and F atoms. Physical Review, 182 (1). pp. 4864. ISSN 0031899X. http://resolver.caltech.edu/CaltechAUTHORS:GODDpr69

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Abstract
Calculations on the hyperfinesplitting constants for the atoms B, C, N, O, and F have been carried out by both the unrestricted HartreeFock (UHF) method and a method corresponding to optimizing the orbitals of a Slater determinant after spin projection (the GF method). This is equivalent to one form of Löwdin's extended HartreeFock method. These calculations account for corepolarization contributions to the spin density but not for any significant part of the electron correlation. It is found that the corepolarization term is significantly larger (for N about 65% larger) than the experimental value, indicating that the remaining correlation effects significantly decrease the magnitude of the spin density at the nucleus. Since these calculations used analytic expansions, an extensive set of basis sets was examined in order to determine what type of basis set is required in order to obtain accurate values for various properties. On the basis of these calculations and the observed hyperfine structure, we obtain a magnetic moment (in nuclear magnetons) of μN=±0.97 for 11C and electric quadrupole moments (in barns) of Q=0.037 for 11B, Q=0.031 for 11C (assuming μN for 11C to be negative), and Q=0.025 for 17O.
Item Type:  Article 

Additional Information:  ©1969 The American Physical Society. Received 9 September 1968. Partially supported by a Grant (GP6965) from the National Science Foundation. 
Record Number:  CaltechAUTHORS:GODDpr69 
Persistent URL:  http://resolver.caltech.edu/CaltechAUTHORS:GODDpr69 
Alternative URL:  http://dx.doi.org/10.1103/PhysRev.182.48 
Usage Policy:  No commercial reproduction, distribution, display or performance rights in this work are provided. 
ID Code:  5099 
Collection:  CaltechAUTHORS 
Deposited By:  Tony Diaz 
Deposited On:  29 Sep 2006 
Last Modified:  26 Dec 2012 09:03 
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