INDO and MINDO/2 Crystal Orbital Study of Polyacetylene, Polyethylene, and Polyglycine
- 15 May 1972
- journal article
- research article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 56 (10), 4744-4751
- https://doi.org/10.1063/1.1676947
Abstract
Approximate valence electron self‐consistent field crystal orbital calculations using INDO and MINDO/2 parameters are described for polyacetylene, polyethylene, and polyglycine in a planar and α‐helical conformation. The electronic energy band structure and electronic charge distribution are discussed and compared with previous theoretical calculations and available experimental results.Keywords
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