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- W2023506556 abstract "The molecular orbital (MO) energy levels of S 8 , Se 4 S 4 , and Se 8 , have been computed by the CNDO/2 method. The extravalent d orbitals of sulphur and selenium have also been included in the basis set orbitals. The calculated and observed transition energies are found to agree very well in the case of S 8 and Se 4 S 4 and a qualitative explanation has been given for the different mechanism of transport and the widely differing mobilities of electrons in orthorhombic sulphur and monoclinic selenium. The low-lying virtual orbitals of all three molecules are found to predominantly consist of d orbitals. As a result of the substitution of four selenium atoms into the eight-membered sulphur ring the upper occupied orbitals of Se 4 S 4 are displaced relative to those of S 8 and Se 8 . The properties of Se 4 S 4 are therefore not expected to be intermediate between those of orthorhombic sulphur and monoclinic selenium." @default.
- W2023506556 created "2016-06-24" @default.
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- W2023506556 date "1983-01-01" @default.
- W2023506556 modified "2023-09-24" @default.
- W2023506556 title "A CNDO/2 calculation of the electronic states of Ss, Se4S4 and Se8" @default.
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- W2023506556 doi "https://doi.org/10.1016/0022-2860(83)90353-8" @default.
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