Ab initio Calculations of the Electronic Structure of Helical Polymers

J. M. André; D. P. Vercauteren; Vincent Bodart; J. G. Fripiat

doi:10.1002/jcc.540050606

Ab initio Calculations of the Electronic Structure of Helical Polymers

J. M. André, D. P. Vercauteren, Vincent Bodart, J. G. Fripiat

Unite de recherche en chimie physique, theorique et structurale

Résultats de recherche: Contribution à un journal/une revue › Article › Revue par des pairs

Résumé

An ab initio self‐consistent‐field (SCF) algorithm taking into account all the features of the one‐dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long‐range correction to the Coulomb potential and is designed to calculate the band structure of periodic one‐dimensional polymers (planar or helical). Its efficiency in terms of computing time and numerical accuracy is tested via applications on a (LiH)_n chain, polyethylene, and four conformers of polypropylene. Copyright © 1984 John Wiley & Sons, Inc.

langue originale	Anglais
Pages (de - à)	535-547
Nombre de pages	13
journal	J. Comput. Chem.
Volume	5
Numéro de publication	6
Les DOIs	https://doi.org/10.1002/jcc.540050606
Etat de la publication	Publié - 1984

Accès au document

10.1002/jcc.540050606

Autres fichiers et liens

Link to publication in Scopus

Contient cette citation

@article{7930679189b243cfaf92a93b40c689c1,

title = "Ab initio Calculations of the Electronic Structure of Helical Polymers",

abstract = "An ab initio self‐consistent‐field (SCF) algorithm taking into account all the features of the one‐dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long‐range correction to the Coulomb potential and is designed to calculate the band structure of periodic one‐dimensional polymers (planar or helical). Its efficiency in terms of computing time and numerical accuracy is tested via applications on a (LiH)n chain, polyethylene, and four conformers of polypropylene. Copyright {\textcopyright} 1984 John Wiley & Sons, Inc.",

author = "Andr{\'e}, {J. M.} and Vercauteren, {D. P.} and Vincent Bodart and Fripiat, {J. G.}",

year = "1984",

doi = "10.1002/jcc.540050606",

language = "English",

volume = "5",

pages = "535--547",

journal = "J. Comput. Chem.",

publisher = "John Wiley and Sons Inc.",

number = "6",

}

TY - JOUR

T1 - Ab initio Calculations of the Electronic Structure of Helical Polymers

AU - André, J. M.

AU - Vercauteren, D. P.

AU - Bodart, Vincent

AU - Fripiat, J. G.

PY - 1984

Y1 - 1984

N2 - An ab initio self‐consistent‐field (SCF) algorithm taking into account all the features of the one‐dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long‐range correction to the Coulomb potential and is designed to calculate the band structure of periodic one‐dimensional polymers (planar or helical). Its efficiency in terms of computing time and numerical accuracy is tested via applications on a (LiH)n chain, polyethylene, and four conformers of polypropylene. Copyright © 1984 John Wiley & Sons, Inc.

AB - An ab initio self‐consistent‐field (SCF) algorithm taking into account all the features of the one‐dimensional translational periodicity and the helical symmetry is presented. This algorithm includes the long‐range correction to the Coulomb potential and is designed to calculate the band structure of periodic one‐dimensional polymers (planar or helical). Its efficiency in terms of computing time and numerical accuracy is tested via applications on a (LiH)n chain, polyethylene, and four conformers of polypropylene. Copyright © 1984 John Wiley & Sons, Inc.

UR - http://www.scopus.com/inward/record.url?scp=84988084553&partnerID=8YFLogxK

U2 - 10.1002/jcc.540050606

DO - 10.1002/jcc.540050606

M3 - Article

VL - 5

SP - 535

EP - 547

JO - J. Comput. Chem.

JF - J. Comput. Chem.

IS - 6

ER -

Ab initio Calculations of the Electronic Structure of Helical Polymers

Résumé

Accès au document

Autres fichiers et liens

Empreinte digitale

Contient cette citation