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A graphical scheme for representing many‐electron spin‐free configurations
Author(s) -
Sarma C. R.,
Shankar N. Ravi,
Rettrup S.
Publication year - 2001
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.1100
Subject(s) - atomic orbital , search engine indexing , unitary state , graph , representation (politics) , computer science , space (punctuation) , scheme (mathematics) , electron , theoretical computer science , quantum mechanics , physics , mathematics , information retrieval , mathematical analysis , politics , political science , law , operating system
The present approach is a graphical technique for representing and generating primitive configurations of space orbitals for electronic systems. The graph is developed as a tree whose paths define the allowed space configurations of electrons admitting at most double occupancy for each orbital. The emphasis in the graph is on the nodes representing occupied orbitals rather than on the arcs compared with previous graphical procedures used in graphical unitary and symmetric group approaches. This leads to a compact representation of the orbital configurations and provides a computationally very efficient indexing scheme. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001