Ab initio Calculations of the Electronic Structure of Helical Polymers

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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 © 1984 John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)535-547
Number of pages13
JournalJ. Comput. Chem.
Volume5
Issue number6
DOIs
Publication statusPublished - 1984

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