Ab initio effective core potential studies on polymers
β Scribed by Hiroyuki Teramae; Tokio Yamabe; Akira Imamura
- Publisher
- Springer
- Year
- 1983
- Tongue
- English
- Weight
- 602 KB
- Volume
- 64
- Category
- Article
- ISSN
- 1432-2234
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π SIMILAR VOLUMES
Ab initio crystal orbital calculations were performed on isolated helical sulfur chains using a MIDI-l\* basis set. The torsional potential was evaluated allowing for full geometry relaxation at each fixed helical angle. The computed equilibrium structure (rs,=2.084A, ~SSS=105.1", 5ssss= 79.7") is i
The structure of an isolated, infinite polyoxymethylene chain has been investigated with the aid of the ab initio crystal orbital method applying a basis set of double-zeta quality. Restricting the primitive unit cell to a single CH2O group, conformational potential curves as a function of the torsi
## Abstract __Ab initio__ crystal orbital calculations have been performed on regular polyethylene chains applying basis sets of minimal and doubleβzeta quality. Relative stabilities of periodic allβtrans, allβgauche, and alternating transβgauche conformers have been evaluated, including extensive
Ab initio crystal orbit31 ca1cuIation.s have been performed on the orgzmic poIymerpo?ymerhineimine. A structure with ~c=,I = 1.159 A, rC\_N = 1.388 A, 'C-H = 1.095 A. and L CNC = 121.0Β° has been found to yieId the lowest rod energy per unit cell for the aII-tmns conformation. Hence, poIymethineimine