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O'Leary, Brian2
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Duke, B. J.; O'Leary, Brian – Journal of Chemical Education, 1988
Details ab initio crystal orbital calculations using all-trans-polyethylene as a model. Describes calculations based on various forms of translational symmetry. Compares these calculations with ab initio molecular orbital calculations discussed in a preceding article. Discusses three major approximations made in the crystal case. (CW)
Descriptors: Chemistry, College Science, Computation, Graduate Study
Peer reviewed Peer reviewed
Duke, B. J.; O'Leary, Brian – Journal of Chemical Education, 1988
In this article, the third part of a series, the results of ab initio polymer calculations presented in part 2 are discussed. The electronic structure of polymers, symmetry properties of band structure, and generalizations are presented. (CW)
Descriptors: Chemistry, College Science, Computation, Graduate Study