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

Research output: Contribution to journal › Article › peer-review

4 Scopus citations

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

Access to Document

10.1088/0022-3719/15/16/008

Cite this

@article{74885bdda98d4363a3e10dadd33d222e,

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

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.",

author = "Bredas, {J. L.}",

year = "1982",

doi = "10.1088/0022-3719/15/16/008",

language = "English (US)",

volume = "15",

pages = "3473--3481",

journal = "Journal of Physics C: Solid State Physics",

issn = "0022-3719",

publisher = "IOP Publishing Ltd.",

number = "16",

}

TY - JOUR

T1 - Ab initio SCF-FSGO study of the structure of an isolated polysulphur nitride, (SN)x, chain

AU - Bredas, J. L.

PY - 1982

Y1 - 1982

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=26544442136&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=26544442136&partnerID=8YFLogxK

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

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

M3 - Article

SN - 0022-3719

VL - 15

SP - 3473

EP - 3481

JO - Journal of Physics C: Solid State Physics

JF - Journal of Physics C: Solid State Physics

IS - 16

M1 - 008

ER -

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

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this