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Ab initio effective core potential studies on polymers

✍ 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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πŸ“œ SIMILAR VOLUMES


Ab initio studies on polymers: torsional
✍ Alfred Karpfen πŸ“‚ Article πŸ“… 1987 πŸ› Elsevier Science 🌐 English βš– 347 KB

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

Ab initio studies on polymers. VII. Poly
✍ Alfred Karpfen; Anton Beyer πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 490 KB

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

Ab initio studies on polymers. VI. Torsi
✍ Alfred Karpfen; Anton Beyer πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 754 KB

## Abstract __Ab initio__ crystal orbital calculations have been performed on regular polyethylene chains applying basis sets of minimal and double‐zeta quality. Relative stabilities of periodic all‐trans, all‐gauche, and alternating trans–gauche conformers have been evaluated, including extensive

Ab initio studies on polymers: all-trans
✍ Alfred Karfen πŸ“‚ Article πŸ“… 1979 πŸ› Elsevier Science 🌐 English βš– 384 KB

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