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New realizations of electronic configuration interaction spaces
Author(s) -
Panin A. I.
Publication year - 2004
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.20004
Subject(s) - parametrization (atmospheric modeling) , eigenvalues and eigenvectors , metric (unit) , electron , simple (philosophy) , space (punctuation) , pure mathematics , mathematics , creation and annihilation operators , electron density , annihilation , physics , quantum mechanics , quantum , theoretical physics , computer science , philosophy , operations management , epistemology , economics , radiative transfer , operating system
The general properties of new models of the electronic spaces based on the notion of ( p, q )‐sheaves are studied. The interrelation between simple sheaves and density operators is established. Explicit expressions for the transformed reduced Hamiltonians in terms of the standard creation‐annihilation operators are presented. The general scheme of parametrization of p ‐electron states by κ‐electron means (κ = 2, 3, …) is described and studied in detail for the case of sheaves induced by κ‐electron wave functions. It is demonstrated that, under certain conditions, a p ‐electron problem may be reformulated as the eigenvalue problem in κ‐electron space equipped with certain p ‐electron metric. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2004