教師資料查詢 | 類別: 期刊論文 | 教師: 薛宏中 Hsueh, Hung-chung (瀏覽個人網頁)

標題:Vibrational properties of liquid crystal molecules from AB initio computer simulation
學年85
學期1
出版(發表)日期1997/01/01
作品名稱Vibrational properties of liquid crystal molecules from AB initio computer simulation
作品名稱(其他語言)
著者Clark, S. J.; Adam, C. J.; Hsueh, H. C.; Pu, F.; Crain, J.
單位淡江大學物理學系
出版者Philadelphia, PA: Taylor & Francis
著錄名稱、卷期、頁數Molecular Crystals and Liquid Crystals 302, pp.433-438
摘要We determine the molecular vibrational frequencies and displacement patterns for the 4–4′ pentyl-cyanobiphenyl (5CB) molecule by first principles density functional theory. All dynamic properties of the isolated molecule are obtained directly by diagonalisation of the dynamical matrix, the elements of which are determined from Hetlmann-Feynman Forces. Periodic boundary conditions are used which allow for the expansion of the molecular electronic wavefunction in terms of a delocalised plane wave basis set. These calculations are in excellent agreement with the results of vibrational spectroscopy and they provide a reliable means of predictive modelling of molecular properties and can be applied to as yet unsynthesised molecules.
關鍵字
語言英文
ISSN1542-1406;1543-5318
期刊性質國外
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產學合作
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審稿制度
國別美國
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