Ab initio SCF-FSGO study of the structure of an isolated polysulphur nitride, (SN)x, chain

J. L. Bredas

doi:10.1088/0022-3719/15/16/008

Ab initio SCF-FSGO study of the structure of an isolated polysulphur nitride, (SN)_x, chain

J. L. Bredas

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Abstract

Five models (two regular and three distorted structures) of isolated polysulphur nitride chains are studied by a Hartree-Fock ab initio SCF-FSGO technique. The author finds the Peierls ground state of an isolated (SN) _x chain corresponds to a structure where there is a succession of two longer bonds and two shorter bonds, =(S-N-S=N)=. The Peierls state is coherent with the Hartree-Fock instabilities appearing in the regular models.

Original language	English (US)
Article number	008
Pages (from-to)	3473-3481
Number of pages	9
Journal	Journal of Physics C: Solid State Physics
Volume	15
Issue number	16
DOIs	https://doi.org/10.1088/0022-3719/15/16/008
State	Published - 1982
Externally published	Yes

ASJC Scopus subject areas

Condensed Matter Physics
General Engineering
General Physics and Astronomy

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abstract = "Five models (two regular and three distorted structures) of isolated polysulphur nitride chains are studied by a Hartree-Fock ab initio SCF-FSGO technique. The author finds the Peierls ground state of an isolated (SN) x chain corresponds to a structure where there is a succession of two longer bonds and two shorter bonds, =(S-N-S=N)=. The Peierls state is coherent with the Hartree-Fock instabilities appearing in the regular models.",

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AU - Bredas, J. L.

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AB - Five models (two regular and three distorted structures) of isolated polysulphur nitride chains are studied by a Hartree-Fock ab initio SCF-FSGO technique. The author finds the Peierls ground state of an isolated (SN) x chain corresponds to a structure where there is a succession of two longer bonds and two shorter bonds, =(S-N-S=N)=. The Peierls state is coherent with the Hartree-Fock instabilities appearing in the regular models.

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U2 - 10.1088/0022-3719/15/16/008

DO - 10.1088/0022-3719/15/16/008

M3 - Article

AN - SCOPUS:26544442136

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ER -

Ab initio SCF-FSGO study of the structure of an isolated polysulphur nitride, (SN)_x, chain

Abstract

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