| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1405432 | Journal of Molecular Structure | 2013 | 5 Pages |
Abstract
⺠The anharmonic Peierls vibration of infinite periodic polyacetylene is treated. ⺠The force at large displacement is estimated in two ways and via a DFT calculation. ⺠Anharmonic treatment results in ZPE above the barrier with a single maximum. ⺠The three estimation methods agree with each other and are not sensitive to the values of the parameters. ⺠The realistic CC bonding stiffness precludes bond alternation in this model olyacetylene.
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Physical Sciences and Engineering
Chemistry
Organic Chemistry
Authors
Bruce S. Hudson, Damian G. Allis,