Two-Center Matrix Elements: Expressions for Arbitrary Angular Momentum l

2020 ◽  
pp. 677-685
Keyword(s):  
Angular Momentum ◽  
Matrix Elements

SYMMETRY DECOUPLING IN LINEAR ALGEBRAIC VARIATIONAL SCATTERING PROBLEMS

1995 ◽  
Vol 06 (01) ◽  
pp. 105-121
Author(s):  
MEISHAN ZHAO
Keyword(s):  
Angular Momentum ◽  
Variational Principle ◽  
Total Angular Momentum ◽  
Numerical Calculations ◽  
Quantum Mechanical ◽  
Matrix Elements ◽  
Scattering Problems ◽  
Identical Particles ◽  
Generalized Newton

This paper discusses the symmetry decoupling in quantum mechanical algebraic variational scattering calculations by the generalized Newton variational principle. Symmetry decoupling for collisions involving identical particles is briefly discussed. Detailed discussion is given to decoupling from evaluation of matrix elements with nonzero total angular momentum. Example numerical calculations are presented for BrH2 and DH2 systems to illustrate accuracy and efficiency.

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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