期刊論文
| 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 | en |
| ISSN | 1542-1406 1543-5318 |
| 期刊性質 | 國外 |
| 收錄於 | |
| 產學合作 | |
| 通訊作者 | |
| 審稿制度 | 否 |
| 國別 | USA |
| 公開徵稿 | |
| 出版型式 | ,電子版,紙本 |
| 相關連結 |
機構典藏連結 ( http://tkuir.lib.tku.edu.tw:8080/dspace/handle/987654321/27693 ) |