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Weyl representation of the permutation operators and exchange interaction
Author(s) -
Luzanov A. V.,
Prezhdo O. V.
Publication year - 2003
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.10822
Subject(s) - hamiltonian (control theory) , position and momentum space , phase space , quantum mechanics , physics , gaussian , representation (politics) , quantum , permutation (music) , space (punctuation) , method of quantum characteristics , mathematical physics , mathematics , quantum dynamics , quantum chaos , computer science , acoustics , operating system , mathematical optimization , politics , political science , law
Weyl phase–space representation is derived for the cyclic permutation operators that naturally occur in the quantum theory of exchange interaction. The classical‐like phase–space representation of exchange leads to a special type of coupling between the position and momentum variables. With Gaussian electronic structure basis sets in mind, it is shown that the position–momentum coupling seen in the Weyl representation of the exchange interaction is best described by diffuse Gaussians. A classical phase–space analog of exchange is derived for the Heisenberg–Dirac spin‐Hamiltonian. Novel one‐electron Wigner functions are introduced for description of the two‐electron spin correlations. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2004