Second-order picture of correlation effects in closed-shell atoms

被引:17
作者
Flores, JR
Jankowski, K [1 ]
Slupski, R
机构
[1] Nicholas Copernicus Univ, Inst Phys, PL-87100 Torun, Poland
[2] Univ Vigo, Dept Quim Fis & Quim Organ, Vigo 36200, Spain
[3] Nicholas Copernicus Univ, Ctr Comp, PL-87100 Torun, Poland
关键词
D O I
10.1080/00268970050080492
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
Results of many calculations of the MP2 correlation energies for ground states of closed-shell atoms (referred to as MP2/CA energies) are presented and studied. Special attention is paid to laying down rules which govern the dependence on the nuclear charge (Z dependence) and on the number of electrons (N dependence) of (a) the partial wave (PW) increments to the second-order pair energies, (b) the second-order pair energies, and (c) the configurational pair energies. It has been found that these energy increments disclose many regularities useful from both the physical and computational points of view. Some of the MP2/CA increments are quasi-transferable between similar systems. The results obtained are used as a starting point for an extensive discussion of the methodological significance of MP2/CA studies, and for indicating various actual and potential areas of application of the MP2/CA approach in many-electron theory.
引用
收藏
页码:1125 / 1139
页数:15
相关论文
共 70 条
[1]   GENERAL CONTRACTION OF GAUSSIAN-BASIS SETS .1. ATOMIC NATURAL ORBITALS FOR 1ST-ROW AND 2ND-ROW ATOMS [J].
ALMLOF, J ;
TAYLOR, PR .
JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (07) :4070-4077
[2]   RELATIVISTIC EFFECT ON TOTAL ENERGIES FOR DETERMINATION OF CORRELATION ENERGIES OF ATOMS FROM THEIR EXPERIMENTAL TOTAL ENERGIES [J].
ANNO, T ;
TERUYA, H .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (08) :4738-4744
[3]  
ANNO T, 1975, J CHEM PHYS, V57, P1636
[4]   RELATIONSHIP BETWEEN CORRELATION ENERGIES AND SIZES - SERIES OF BERYLLIUM-LIKE AND NEON-LIKE IONS [J].
BERNARDI, F ;
MEZEY, PG ;
CSIZMADIA, IG .
CANADIAN JOURNAL OF CHEMISTRY-REVUE CANADIENNE DE CHIMIE, 1977, 55 (12) :2417-2419
[5]   GROUND-STATE CORRELATION ENERGIES FOR ATOMIC IONS WITH 3 TO 18 ELECTRONS [J].
CHAKRAVORTY, SJ ;
GWALTNEY, SR ;
DAVIDSON, ER ;
PARPIA, FA ;
FISCHER, CF .
PHYSICAL REVIEW A, 1993, 47 (05) :3649-3670
[6]   Refinement of the asymptotic Z expansion for the ground-state correlation energies of atomic ions [J].
Chakravorty, SJ ;
Davidson, ER .
JOURNAL OF PHYSICAL CHEMISTRY, 1996, 100 (15) :6167-6172
[7]  
Clementi E., 1974, Atomic Data and Nuclear Data Tables, V14, P177, DOI 10.1016/S0092-640X(74)80016-1
[8]   CORRELATION ENERGY FOR ATOMIC SYSTEMS [J].
CLEMENTI, E .
JOURNAL OF CHEMICAL PHYSICS, 1963, 38 (09) :2248-&
[9]  
Clementi E, 1997, INT J QUANTUM CHEM, V62, P571, DOI 10.1002/(SICI)1097-461X(1997)62:6<571::AID-QUA2>3.0.CO
[10]  
2-T