ISSN:
1432-2234
Keywords:
Floating Spherical Gaussian Orbitals
;
Band structure calculations
;
Polyethylene
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract Non-empirical band-structure calculations have been performed on polyethylene using two basis sets introduced by Christoffersen. Both basis sets had to be optimised with respect to the carbon-carbon framework bond in order to yield solutions within the nearest-neighbour approximations. The valence bands of polyethylene are well reproduced by both basis sets whilst the conduction bands are only in fair agreement with those produced by conventional gaussian calculations. The use of the “unsplit” basis set was considered unsatisfactory for the representation of the core bands. The effect of increasing the number of interacting unit cells on the energy terms is discussed. Some of the energy terms converge when five unit cells are used and almost all of the terms reach a constant value when nine unit cells are employed.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00547995
