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- W2356410813 abstract "Charge transfer in some small group-benzene sandwich compounds was studied by density-functional method. Charge transfer was discussed at the equilibrium geometry. The maximum stabilization energies in model A and model C were obtained at the distance 0.60 and 0.58nm between two benzenes respectively. Besides, at these distances, there are sharp changes of charge transfer. The maximum stabilization energy was obtained at 0.53nm between two benzenes for model B. However, the change of charge transfer is hardly obvious. V_(rp) (electron transfer matrix element) was calculated by the Koopmans' theorem at the DFT/B3LYP level of theory. It was found that V_(rp) improves with the distances increase in model A and decreases in model C. In model B, V_(rp) increases firstly and then decreases." @default.
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- W2356410813 date "2004-01-01" @default.
- W2356410813 modified "2023-09-26" @default.
- W2356410813 title "Theoretical study of electron transfer in the system of some small group-benzene sandwich compounds" @default.
- W2356410813 hasPublicationYear "2004" @default.
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