LARGE-SCALE MULTICONFIGURATION HARTREE-FOCK CALCULATIONS OF HYPERFINE-INTERACTION CONSTANTS FOR LOW-LYING STATES IN BERYLLIUM, BORON, AND CARBON

被引:43
作者
JONSSON, P [1 ]
FISCHER, CF [1 ]
机构
[1] VANDERBILT UNIV, DEPT COMP SCI, NASHVILLE, TN 37235 USA
来源
PHYSICAL REVIEW A | 1993年 / 48卷 / 06期
关键词
D O I
10.1103/PhysRevA.48.4113
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
Multiconfiguration Hartree-Fock (MCHF) calculations of hyperfine constants for the 2s2p 3P states of beryllium and the ground states of boron and carbon are reported. The capacity of a recently developed configuration-interaction program [Froese Fischer and Tong (unpublished); Stathopoulos and Froese Fischer (unpublished)], allowing for large configuration expansions, is explored. Using a systematic active-space MCHF approach, combined with large multireference configuration-interaction calculations, it is shown that hyperfine constants can be calculated very accurately. To reliably account for spin-polarization of the Is and 2s shells in boron and carbon, three-particle effects had to be included in a systematic way. The relativistic, finite-nuclear-size- and finite-nuclear-mass-corrected values of the hyperfine constants are compared with experimental values and with the most accurate theoretical values obtained with other methods.
引用
收藏
页码:4113 / 4123
页数:11
相关论文
共 33 条
[1]   THEORETICAL-STUDY OF THE NITROGEN-ATOM HYPERFINE COUPLING-CONSTANT .2. [J].
BAUSCHLICHER, CW .
JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :518-521
[2]  
BECK DR, 1984, INT J QUANTUM CHEM, V18, P46
[3]   HYPERFINE STRUCTURE OF METASTABLE (1S22S2P) 3P STATES OF 4BE9 AND NUCLEAR ELECTRIC QUADRUPOLE MOMENT [J].
BLACHMAN, AG ;
LURIO, A .
PHYSICAL REVIEW, 1967, 153 (01) :164-&
[4]   LARGE MULTICONFIGURATIONAL HARTREE-FOCK CALCULATIONS ON THE HYPERFINE-STRUCTURE CONSTANTS OF THE LI-7 2S 2S AND 2P 2P STATES [J].
CARLSSON, J ;
JONSSON, P ;
FISCHER, CF .
PHYSICAL REVIEW A, 1992, 46 (05) :2420-2425
[5]   GRASP - A GENERAL-PURPOSE RELATIVISTIC ATOMIC-STRUCTURE PROGRAM [J].
DYALL, KG ;
GRANT, IP ;
JOHNSON, CT ;
PARPIA, FA ;
PLUMMER, EP .
COMPUTER PHYSICS COMMUNICATIONS, 1989, 55 (03) :425-456
[6]  
FISCHER CF, 1986, COMPUT PHYS REP, V3, P273
[7]   THE MCHF ATOMIC-STRUCTURE PACKAGE [J].
FISCHER, CF .
COMPUTER PHYSICS COMMUNICATIONS, 1991, 64 (03) :369-398
[8]  
FISCHER CF, UNPUB
[9]   HYPERFINE-STRUCTURE OF GROUND-STATES OF 1ST-ROW ATOMS [J].
GLASS, R ;
HIBBERT, A .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1978, 11 (13) :2257-2265
[10]   HYPERFINE STRUCTURE + NUCLEAR MOMENTS OF 20.4-MIN C11 [J].
HABERSTROH, RA ;
AMES, O ;
HAMILTON, DR ;
KOSSLER, WJ .
PHYSICAL REVIEW, 1964, 136 (4B) :B932-+