Solutions of the Dirac-Fock equations for atoms and molecules

被引:46
作者
Esteban, MJ
Séré, E
机构
[1] Univ Cergy Pontoise, Dept Math, F-95302 Cergy Pontoise, France
[2] Univ Paris 09, UMR CNRS 749, CEREMADE, F-75775 Paris 16, France
关键词
D O I
10.1007/s002200050032
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
The Dirac-Fock equations are the relativistic analogue of the well-known Hartree-Fock equations. They are used in computational chemistry, and yield results on the inner-shell electrons of heavy atoms that are in very good agreement with experimental data. By a variational method, we prove the existence of infinitely many solutions of the Dirac-Fock equations "without projector", for Coulomb systems of electrons in atoms, ions or molecules, with Z less than or equal to 124, N less than or equal to 41, N less than or equal to Z. Here, Z is the sum of the nuclear charges in the molecule, N is the number of electrons.
引用
收藏
页码:499 / 530
页数:32
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