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Spin alignment in organic high-spin molecules. A Heisenberg Hamiltonian approach

✍ Scribed by Yoshio Teki; Takeji Takui; Masakatsu Kitano; Koichi Itoh

Book ID
103028784
Publisher
Elsevier Science
Year
1987
Tongue
English
Weight
541 KB
Volume
142
Category
Article
ISSN
0009-2614

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✦ Synopsis

Spin alignment in organic high-spin molecules with both unpaired II and non-bonding electrons of carbene has been studied with the help of exact numerical diagonalization of the Heisenberg Hamiltonian. This approach predicts correct spin states and their relative energy gaps of high-spin molecules not only for ground states but also for low-lying excited states. The significance of topological symmetry of r-electron networks in spin alignment is also shown.

πŸ“œ SIMILAR VOLUMES

Spin alignment in organic high-spin mole
Spin alignment in organic high-spin molecules as studied by ESR and the generalized Hubbard Hamiltonian approach
✍ Yoshio Teki; Takeji Takui; Takamasa Kinoshita; Shinji Ichikawa; Hirofumi Yagi; K πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 450 KB

In order to examine the role of topological symmetry in spin alignment of organic high-spin molecules, a novel hydrocarbon, 3,4'-diphenylmethylenebis( phenylmethylene) (3,4'-DPBPM), has been synthesized and characterized by single-crystal ESR. This molecule has a triplet ground state with a closely