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Ab initio structure determination of quasicrystals by density modification method

✍ Scribed by H. Takakura; A. Yamamoto; M. Shiono; T.J. Sato; A.P. Tsai

Book ID
117620846
Publisher
Elsevier Science
Year
2002
Tongue
English
Weight
395 KB
Volume
342
Category
Article
ISSN
0925-8388

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## Abstract The structures of fluorobenzene, 1,3‐difluorobenzene, 1,3,5‐trifluorobenzene, 1,2,3‐trifluorobenzene, pentafluorobenzene, and hexafluorobenzene have been determined by the __ab initio__ gradient method with a 4‐21 basis set. Approximate corrections have been developed to yield __r__~__e