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- W2000937670 abstract "We present the results of valence effective Hamiltonian (VEH) nonempiricalcalculations on the ele electronic structure of linear oligosilanes, H(SiH2)nH containing up to 8 silicon atoms. The one-electron energy level distributions calculated for these systems are discussed in terms of their bonding nature and indicate that the HOMO and LUMO levels correspond to Si Si θ bonding and antibonding molecular orbitals, respectively. The VEH results are found to be in excellent agreement with photoemission and UV absorption experimental data and illustrate the importance of backbone conformation. These studies show the reliability of the VEH method to deal with organopolysilanes." @default.
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- W2000937670 date "1991-06-01" @default.
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- W2000937670 title "Electronic structure of polysilane oligomers" @default.
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- W2000937670 doi "https://doi.org/10.1016/0379-6779(91)91326-6" @default.
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