One- and two-body densities for the beryllium isoelectronic series

被引:19
作者
Gálvez, FJ
Buendía, E
Sarsa, A
机构
[1] Univ Granada, Fac Ciencias, Dept Fis Moderna, E-18071 Granada, Spain
[2] Arizona State Univ, Dept Phys & Astron, Tempe, AZ 85287 USA
关键词
D O I
10.1063/1.480485
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
One- and two-body densities in position space have been calculated for the atomic beryllium isoelectronic series starting from explicitly correlated multideterminant wave functions. The effects of electronic correlations have been systematically studied by comparing the correlated results with the corresponding Hartree-Fock ones. Some expectation values such as <delta(r)>, < r(n)>, <delta(r(12))>, < r(12)(n)>, <delta(R)>, and < R-n>, where r, r(12), and R stand for the electron-nucleus, interelectronic, and two electron center of mass coordinates, respectively, have been obtained. All the calculations have been carried out by using the Monte Carlo algorithm. (C) 1999 American Institute of Physics. [S0021-9606(99)30448-7].
引用
收藏
页码:10903 / 10909
页数:7
相关论文
共 39 条
[1]   RADICAL ELECTRON-ELECTRON DISTRIBUTIONS AND COULOMB HOLE FOR BE [J].
BENESCH, R ;
SMITH, VH .
JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :482-&
[2]   COULOMB HOLE IN SOME EXCITED-STATES OF HELIUM [J].
BOYD, RJ ;
COULSON, CA .
JOURNAL OF PHYSICS B-ATOMIC MOLECULAR AND OPTICAL PHYSICS, 1973, 6 (05) :782-793
[3]   DETERMINATION OF ENERGIES AND WAVEFUNCTIONS WITH FULL ELECTRONIC CORRELATION [J].
BOYS, SF ;
HANDY, NC .
PROCEEDINGS OF THE ROYAL SOCIETY OF LONDON SERIES A-MATHEMATICAL AND PHYSICAL SCIENCES, 1969, 310 (1500) :43-&
[4]  
Busse G, 1998, INT J QUANTUM CHEM, V66, P241, DOI 10.1002/(SICI)1097-461X(1998)66:3<241::AID-QUA5>3.0.CO
[5]  
2-V
[6]   CHARGE AND INTRACULE DENSITIES IN SINGLY EXCITED HELIUM-LIKE IONS [J].
CANN, NM ;
BOYD, RJ ;
THAKKAR, AJ .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (09) :7132-7139
[7]   Electron intracule densities and Coulomb holes from energy-derivative two-electron reduced density matrices [J].
Cioslowski, J ;
Liu, GH .
JOURNAL OF CHEMICAL PHYSICS, 1998, 109 (19) :8225-8231
[8]   ELECTRON INTRACULE DENSITIES WITH CORRECT ELECTRON COALESCENCE CUSPS FROM HILLER-SUCHER-FEINBERG-TYPE IDENTITIES [J].
CIOSLOWSKI, J ;
STEFANOV, BB ;
TAN, A ;
UMRIGAR, CJ .
JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (14) :6093-6103
[9]  
Coleman A. J., 1967, INT J QUANTUM CHEM, V1, P457
[10]   ELECTRON CORRELATION IN GROUND STATE OF HELIUM [J].
COULSON, CA ;
NEILSON, AH .
PROCEEDINGS OF THE PHYSICAL SOCIETY OF LONDON, 1961, 78 (504) :831-&