Hylleraas-Configuration Interaction calculations on the 11S ground state of helium atom

被引:6
|
作者
Ruiz, Maria Belen [1 ]
机构
[1] Univ Erlangen Nurnberg, Dept Chem & Pharm, Theoret Chem, D-91054 Erlangen, Germany
关键词
Helium atom; Hylleraas-Configuration Interaction; Hylleraas; Configuration Interaction; Slater orbitals; Kinetic energy integrals; MANY-ELECTRON ATOMS; VARIATIONAL CALCULATIONS; WAVE-FUNCTIONS; KINETIC-ENERGY; CONVERGENCE; INTEGRALS; ORBITALS; TERMS; RATES;
D O I
10.1080/00958972.2015.1064907
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
Hylleraas-Configuration Interaction (Hy-CI) calculations on the ground 1(1)S state of helium atom are presented using s-, p-, d-, and f-Slater orbitals of both real and complex form. Techniques of construction of adapted configurations, optimization of the orbital exponents, and structure of the wave function expansion are explored. A new method to evaluate the two-electron kinetic energy integrals occurring in the Hy-CI method has been tested in this work and compared with other methods. The non-relativistic Hy-CI energy values are approximate to 10 picohartree accurate, about 2.2 x 10(-6) cm(-1). The Hy-CI calculations are compared with Configuration Interaction (CI) and Hylleraas (Hy) calculations employing the same orbital basis set, same computer code, and same computer machines. The computational required times are reported.
引用
收藏
页码:3340 / 3361
页数:22
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