Premium
Configuration interaction matrix elements. III. Spin functions relating the unitary and symmetric group approaches
Author(s) -
Wormer P. E. S.,
Paldus J.
Publication year - 1980
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560180317
Subject(s) - antisymmetry , geminal , hamiltonian matrix , hamiltonian (control theory) , unitary state , group (periodic table) , spin (aerodynamics) , wave function , matrix (chemical analysis) , quantum mechanics , theoretical physics , pure mathematics , mathematics , physics , algebra over a field , chemistry , symmetric matrix , stereochemistry , eigenvalues and eigenvectors , mathematical optimization , philosophy , linguistics , chromatography , political science , law , thermodynamics
Abstract Spin functions that are compatible with orbital ordering and geminal antisymmetry conditions are investigated. It is shown that two widely used classes of spin functions, namely, the spin‐bonded functions and Yamanouchi–Kotani (or, equivalently, Gelfand–Tsetlin) functions possess these properties. The relationship of the latter with Young–Yamanouchi spin functions is also outlined using graphical techniques of spin algebras. These techniques are also used to rederive the Hamiltonian matrix elements between spin‐bonded functions and to show the relationship among the various schemes used in this case.