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Valence effective Hamiltonian study of the electronic structure of polysulfur nitride, (SN)x

✍ Scribed by J.L. Brédas

Publisher: Elsevier Science
Year: 1985
Tongue: English
Weight: 399 KB
Volume: 115
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(85)80662-x

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✦ Synopsis

We mvesugare Ihe apphcablbly or Lhe valence effecuve Hanultoruan (VEH) pseadopotentral method. whch has been ongmally developed to study tie elecuomc properues of hydrocarbon-based polymers. IO sysrems Involvmg bonds belween he:eroatoms such as S and N Polysulfur mtnde 1s chosen as a prototypical example The VEH band su-ucture of polysulfur nitnde 1s found to reproduce very well previously pubhshed Hartree-Fock ab nut~o band structures The VEH-calculated density of slates 1s III excellent agreement v.lth the XPS expcnmental spectrum

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