Large multiconfiguration Hartree--Fock calculations on the hyperfine structure of B( sup 2 P ) and the nuclear quadrupole moments of sup 10 B and sup 11 B
- Department of Chemistry, University of Helsinki, Et. Hesperiank. 4, SF-00100 Helsinki, Finland (FI)
- Theoretical Chemistry, Chemical Centre, University of Lund, Box 124, S-22100 Lund (Sweden)
The hyperfine parameters for B({sup 2}{ital P}) are studied using numerical multiconfiguration Hartree--Fock (MCHF) calculations. A newly developed finite-element MCHF program allowing very large configuration--interaction expansions is used. The magnetic hyperfine parameters obtained are 0.0879(28), 0.7817(11), and {minus}0.1675(3) a.u. for the Fermi contact term, the orbital term, and the spin--dipolar term, respectively, as compared to the experimental values of 0.1016(62), 0.7783(16), and {minus}0.1686(5) a.u. The nuclear quadrupole moments obtained by comparing computed electric field gradients with experimental nuclear quadrupole couplings constants are {ital Q}({sup 10}B)=0.084 59(24) {ital b} and {ital Q}({sup 11}B)=0.040 59(10) {ital b}.
- OSTI ID:
- 5622492
- Journal Information:
- Journal of Chemical Physics; (USA), Vol. 94:7; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
BORON
HYPERFINE STRUCTURE
BORON 10
BORON 11
CONFIGURATION INTERACTION
COUPLING CONSTANTS
HARTREE-FOCK METHOD
QUADRUPOLE MOMENTS
BORON ISOTOPES
ELEMENTS
ISOTOPES
LIGHT NUCLEI
NUCLEI
ODD-EVEN NUCLEI
ODD-ODD NUCLEI
SEMIMETALS
STABLE ISOTOPES
640302* - Atomic
Molecular & Chemical Physics- Atomic & Molecular Properties & Theory