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Generalized spin orbital calculations of spin‐frustrated molecules
Author(s) -
Yamaki D.,
Shigeta Y.,
Yamanaka S.,
Nagao H.,
Yamaguchi K.
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.1408
Subject(s) - equilateral triangle , spin (aerodynamics) , atomic orbital , frustration , chemistry , spin states , electron , physics , quantum mechanics , simple (philosophy) , atomic physics , condensed matter physics , mathematics , geometry , thermodynamics , philosophy , epistemology
It is difficult to consider the closed chain which contains odd‐number spin sites under the UHF approximation because of the spin frustration. The generalized HF (GHF) method, which deals with generalized spin orbitals (GSO) of the form ϕ α α+ϕ β β, can provide a characteristic electronic state with noncollinear spin configuration. In this article, explicit expressions of effective exchange integrals ( J ab values) based on GHF solutions were derived for the closed chain which contains odd‐number spin sites. The J ab values were calculated for simple systems such as equilateral triangular H 3 , equilateral pentagonal H 5 , and so on. Furthermore, spin correlations and electron correlations of the H 3 molecule are discussed by using visualization methods for electron correlations. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001