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Visualization of two‐body electron densities and wave functions of magnetic molecules
Author(s) -
Yamaki D.,
Kitagawa Y.,
Nagao H.,
Nakano M.,
Yoshioka Y.,
Yamaguchi K.
Publication year - 1999
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/(sici)1097-461x(1999)75:4/5<645::aid-qua31>3.0.co;2-0
Subject(s) - wave function , visualization , slater determinant , plot (graphics) , electron , density matrix , molecule , basis (linear algebra) , chemistry , electronic correlation , electron density , atomic physics , physics , atomic orbital , quantum mechanics , computer science , mathematics , data mining , geometry , statistics , quantum
Visualization methods of two‐electron wave functions, electron–electron correlation plot , proposed previously are developed for magnetic molecules. This method can provide intuitive understanding of the two‐body wave function and is a useful tool to compare characteristics of various approximation methods for many‐body problems such as restricted Hartree–Fock (RHF), unrestricted Hartree–Fock (UHF), (GHF), and configuration interaction (CI). Our visualization method is fully explained on the basis of the two‐body density matrix. Applications of these methods are performed for trans‐butadiene and trimethylene methane, which are typical examples of nonmagnetic and magnetic organic molecules, respectively. ©1999 John Wiley & Sons, Inc. Int J Quant Chem 75: 645–654, 1999