Dependence of the electronic structure on the chain geometry in stereoregular polypropylene: An exploratory theoretical study
Conference
·
OSTI ID:107066
- Facultes Universitaires Notre-Dame de la Paix, Namur (Belgium); and others
Ab initio RHF/STO-3G band structure calculations are carried out on extended regular polypropylene chains (isotatic helical, syndiotactic helical, and zigzag planar) to assess qualitatively the dependence of the energy band structure and density of states on the molecular geometry. It is found that discrimination between the two syndiotactic forms should be possible from spectral features in the valence region of corresponding PS spectra.
- OSTI ID:
- 107066
- Report Number(s):
- CONF-9402143-; CNN: Grant FNRS-FRFC 9.4624.90; Grant FNRS-FRFC 2.45119.91: FNRS-FRFC 9.4553.92; TRN: 95:006488-0040
- Resource Relation:
- Conference: Atomic, molecular, and condensed matter theory and computational methods, Ponte Vedra Beach, FL (United States), 12-19 Feb 1994; Other Information: PBD: 1994; Related Information: Is Part Of Proceedings of the international symposium on atomic, molecular and condensed matter theory and computational methods; Loewdin, P.O.; Oehrn, N.Y.; Sabin, J.R.; Zerner, M.C. [eds.] [Florida Univ., Gainesville, FL (United States)]; PB: 714 p.
- Country of Publication:
- United States
- Language:
- English
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