ISSN:
0192-8651
Keywords:
Computational Chemistry and Molecular Modeling
;
Biochemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
,
Computer Science
Notes:
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.
Additional Material:
5 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/jcc.540050606
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