Confined helium on Lagrange meshes

被引:17
作者
Baye, D. [1 ,2 ]
Dohet-Eraly, J. [3 ]
机构
[1] Univ Libre Bruxelles, Phys Quant, B-1050 Brussels, Belgium
[2] Univ Libre Bruxelles, Phys Nucl Theor & Phys Math, B-1050 Brussels, Belgium
[3] TRIUMF, Vancouver, BC V6T 2A3, Canada
关键词
R-MATRIX METHOD; 3-BODY ATOMS; GROUND-STATE; ENERGY; H-2(+); TERMS;
D O I
10.1039/c5cp00110b
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
The Lagrange-mesh method has the simplicity of a calculation on a mesh and can have the accuracy of a variational method. It is applied to the study of a confined helium atom. Two types of confinement are considered. Soft confinements by potentials are studied in perimetric coordinates. Hard confinement in impenetrable spherical cavities is studied in a system of rescaled perimetric coordinates varying in [0,1] intervals. Energies and mean values of the distances between electrons and between an electron and the helium nucleus are calculated. A high accuracy of 11 to 15 significant figures is obtained with small computing times. Pressures acting on the confined atom are also computed. For sphere radii smaller than 1, their relative accuracies are better than 10(-10). For larger radii up to 10, they progressively decrease to 10(-3), still improving the best literature results.
引用
收藏
页码:31417 / 31426
页数:10
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