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
Abstract
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}.
- Authors:
-
- 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)
- Publication Date:
- OSTI Identifier:
- 5622492
- Resource Type:
- Journal Article
- Journal Name:
- Journal of Chemical Physics; (USA)
- Additional Journal Information:
- Journal Volume: 94:7; Journal ID: ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 74 ATOMIC AND MOLECULAR PHYSICS; 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
Citation Formats
Sundholm, D, and Olsen, J. 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. United States: N. p., 1991.
Web. doi:10.1063/1.460540.
Sundholm, D, & Olsen, J. 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. United States. https://doi.org/10.1063/1.460540
Sundholm, D, and Olsen, J. 1991.
"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". United States. https://doi.org/10.1063/1.460540.
@article{osti_5622492,
title = {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},
author = {Sundholm, D and Olsen, J},
abstractNote = {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}.},
doi = {10.1063/1.460540},
url = {https://www.osti.gov/biblio/5622492},
journal = {Journal of Chemical Physics; (USA)},
issn = {0021-9606},
number = ,
volume = 94:7,
place = {United States},
year = {Mon Apr 01 00:00:00 EST 1991},
month = {Mon Apr 01 00:00:00 EST 1991}
}