Perspective on "Neue berechnung der energie des heliums im grundzustande, sowie des tiefsten terms von ortho-helium" -: !Hylleraas EA (1929) Z Phys 54:347-366

被引:8
作者
Helgaker, T
Klopper, W
机构
[1] Univ Oslo, Dept Chem, N-0315 Oslo, Norway
[2] Univ Utrecht, Debye Inst, Theoret Chem Grp, NL-3584 CH Utrecht, Netherlands
关键词
helium atom; electron correlation; explicitly correlated wave functions; Hylleraas expansion;
D O I
10.1007/s002149900051
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
Hylleraas' paper on the ground state of the helium atom represents the first ab initio calculation on a two-electron system in quantitative agreement with experiment. As such, it served not only as an important numerical verification of wave mechanics, it also exposed the shortcomings of determinantal expansions for accurate calculations of molecular and atomic electronic structure. By the simple addition of terms linear in the interelectronic distance, dramatic improvements in the description of the electronic wave function were achieved. The generalization to larger systems of chemical interest has proven difficult but interest in the techniques pioneered by Hylleraas has grown in recent years, prompted by progress in computer technology.
引用
收藏
页码:180 / 181
页数:2
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