EXTENDED HARTREE-FOCK CALCULATIONS FOR LI AND LI-LIKE IONS

被引:9
作者
HARDCAST.DL
KEOWN, R
机构
[1] Baylor University, Waco
[2] University of Arkansas, Fayetteville
关键词
D O I
10.1063/1.1672040
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
An extended Hartree-Fock (EHF) calculation is performed for the 1s 22s ground state of Li and Li-like ions for z values from 2 through 9. The EHF wavefunction is a two determinant eigenfunction of S2 and S,. The single-particle orbitals are found by solving the coupled integro-differential equations by an iterative numerical integration technique. The results should be the best for the approximate wavefunction used, since the single-particle orbitals do not rely on a choice of basis functions. The total energy, ionization energy, and hyperfine splitting are calculated and the results are compared with similar previous calculations.
引用
收藏
页码:598 / &
相关论文
共 10 条
[1]   MANY-BODY APPROACH TO ATOMIC HYPERFINE PROBLEM .I. LITHIUM-ATOM GROUND STATE [J].
CHANG, ES ;
PU, RT ;
DAS, TP .
PHYSICAL REVIEW, 1968, 174 (01) :1-&
[2]   About the magnetic Moments of Atomic Nuclei [J].
Fermi, E. .
ZEITSCHRIFT FUR PHYSIK, 1930, 60 (5-6) :320-333
[3]   NEW TYPE OF WAVE FUNCTION FOR LI BE+ AND B++ [J].
GODDARD, WA .
PHYSICAL REVIEW, 1968, 169 (01) :120-&
[4]   HYPERFINE SPLITTING OF GROUND STATE OF LITHIUM [J].
HARDCASTLE, DL ;
GAMMEL, JL ;
KEOWN, R .
JOURNAL OF CHEMICAL PHYSICS, 1968, 49 (03) :1358-+
[5]  
HARTREE DR, 1957, CALCULATION ATOMIC S, P71
[6]   MAGNETIC HYPERFINE STRUCTURE OF LITHIUM USING AN APPROXIMATE PROJECTED HARTREE-FOCK METHOD [J].
LUNELL, S .
PHYSICAL REVIEW, 1968, 173 (01) :85-&
[7]   MAGNETIC HYPERFINE STRUCTURE OF THE GROUND STATE OF LITHIUM [J].
NESBET, RK .
PHYSICAL REVIEW, 1960, 118 (03) :681-683
[8]   APPROXIMATE ANALYTICAL WAVE FUNCTIONS FOR 1S2NS 2S1/2 STATES OF LI AND LI-LIKE IONS [J].
RITTER, ZW ;
APPEL, K ;
PAUNCZ, R .
JOURNAL OF CHEMICAL PHYSICS, 1961, 35 (02) :571-&
[9]   HYPERFINE SPLITTING OF THE LITHIUM GROUND STATE [J].
SACHS, LM .
PHYSICAL REVIEW, 1960, 117 (06) :1504-1506
[10]   CONFIGURATION INTERACTION IN SIMPLE ATOMIC SYSTEMS [J].
WEISS, AW .
PHYSICAL REVIEW, 1961, 122 (06) :1826-&