Theoretical investigations on the geometric and electronic structures of polyacetylene molecule under the influence of external electric field
The geometric and electronic structures of all-trans polyacetylene (PA) molecule in neutral, cationic, and anionic states have been studied theoretically by density functional theory method at the B3LYP/6-31+G* level. The results show that both the geometric and electronic structures of the PA molec...
| Format: | Article |
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| Language: | English |
| Published: |
Budapest University of Technology
2009-11-01
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| Series: | eXPRESS Polymer Letters |
| Subjects: | |
| Online Access: | http://www.expresspolymlett.com/letolt.php?file=EPL-0001145&mi=cd |