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Ab initio calculations of the electronic structure of helical polymers

✍ Scribed by J. M. André; D. P. Vercauteren; V. P. Bodart; J. G. Fripiat

Publisher
John Wiley and Sons
Year
1984
Tongue
English
Weight
950 KB
Volume
5
Category
Article
ISSN
0192-8651

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✦ Synopsis

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), chain, polyethylene, and four conformers of polypropylene.

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✍ Urs P. Wild; Tae-Kyu Ha; Guido A. Raggio; Hans U. Keller; Peter O. Brunner 📂 Article 📅 1975 🏛 John Wiley and Sons 🌐 German ⚖ 981 KB

## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2° are predicted. The calculated vi