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

Unit of theoretical and structural physico-chemistry

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

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 © 1984 John Wiley & Sons, Inc.

Original language	English
Pages (from-to)	535-547
Number of pages	13
Journal	Journal of Computational Chemistry
Volume	5
Issue number	6
DOIs	https://doi.org/10.1002/jcc.540050606
Publication status	Published - 1984

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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.",

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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.

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Ab initio Calculations of the Electronic Structure of Helical Polymers

Abstract

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