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Volumn 15, Issue 1, 1996, Pages 350-360

Ionization energies of linear and cyclic polysilanes. Application of the green's function method coupled with semiempirical molecular orbital calculations

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EID: 0002915941     PISSN: 02767333     EISSN: None     Source Type: Journal    
DOI: 10.1021/om950583z     Document Type: Article
Times cited : (17)

References (60)
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    • For reviews on polysilanes see
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    • Apeloig, Y.1
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    • For semiempirical calculations of polysilanes, see
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    • note
    • 19d
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    • note
    • Also for the larger cyclic polysilanes we find that the MNDO method predicts that the a-type orbital, corresponding to ionization mainly from Si-H bonds, lies above the e-type orbitals, while with the other semiempirical methods and the ab inition calculations the orbital ordering is reversed (see Table 6).


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