Configuration interaction matrix elements. III. Spin functions relating the unitary and symmetric group approaches

1980 ◽  
Vol 18 (3) ◽  
pp. 841-866 ◽  
Author(s):  
P. E. S. Wormer ◽  
J. Paldus
Keyword(s):  
Symmetric Group ◽  
Configuration Interaction ◽  
Interaction Matrix ◽  
Matrix Elements

Convergence of Breit–Pauli spin–orbit matrix elements with basis set size and configuration interaction space: The halogen atoms F, Cl, and Br

2000 ◽  
Vol 112 (13) ◽  
pp. 5624-5632 ◽  
Author(s):  
Andreas Nicklass ◽  
Kirk A. Peterson ◽  
Andreas Berning ◽  
Hans-Joachim Werner ◽  
Peter J. Knowles
Keyword(s):  
Configuration Interaction ◽  
Interaction Space ◽  
Basis Set ◽  
Spin Orbit ◽  
Matrix Elements ◽  
Set Size ◽  
Halogen Atoms

scholarly journals Irreducible tensor form of three-particle operator for open-shell atoms

Open Physics ◽  
2011 ◽  
Vol 9 (3) ◽  
Author(s):  
Rytis Juršėnas ◽  
Gintaras Merkelis
Keyword(s):  
Angular Momentum ◽  
Symmetric Group ◽  
Open Shell ◽  
Matrix Elements ◽  
Irreducible Tensor ◽  
Tensor Form ◽  
Momentum Theory ◽  
Recoupling Coefficients ◽  
Particle Operator

AbstractA three-particle operator in a second quantized form is studied systematically and comprehensively. The operator is transformed into irreducible tensor form. Possible coupling schemes, identified by the classes of symmetric group S6, are presented. Recoupling coefficients that make it possible to transform a given scheme into another are produced by using the angular momentum theory combined with quasispin formalism. The classification of the three-particle operator which acts on n = 1, 2,..., 6 open shells of equivalent electrons of atom is considered. The procedure to construct three-particle matrix elements are examined.

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