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Visualization of two-body electron densities and wave functions of magnetic molecules

✍ Scribed by D. Yamaki; Y. Kitagawa; H. Nagao; M. Nakano; Y. Yoshioka; K. Yamaguchi

Publisher
John Wiley and Sons
Year
1999
Tongue
English
Weight
542 KB
Volume
75
Category
Article
ISSN
0020-7608

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✦ Synopsis

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 Ž . Ž . Ž . such as restricted Hartree᎐Fock RHF , unrestricted Hartree᎐Fock UHF , GHF , and Ž . 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 transbutadiene and trimethylene methane, which are typical examples of nonmagnetic and magnetic organic molecules, respectively.

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