✦ LIBER ✦

Ab initio studies on polymers: torsional potential in helical sulfur chains

✍ Scribed by Alfred Karpfen

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 347 KB
Volume: 136
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)80520-1

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✦ Synopsis

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 in close agreement with the experimental X-ray structure of polymeric sulfur.

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