【研究發展處訊】
化學系呂世伊教授發表最新期刊論文
Application of discrete solvent reaction field model with self-consistent atomic charges and atomic polarizabilities to calculate the c(1) and c(2) of organic molecular crystals
作者:SHIH-I LU
CHEMICAL PHYSICS LETTERS
卷:691 頁碼:8-13
出版日期:2018年1月(SCI)
摘要:
We use the discrete solvent reaction field model to evaluate the linear and second-order nonlinear optical susceptibilities of 3-methyl-4-nitropyridine-1-oxyde crystal. In this approach, crystal environment is created by supercell architecture. A self-consistent procedure is used to obtain charges and polarizabilities for environmental atoms. Impact of atomic polarizabilities on the properties of interest is highlighted. This approach is shown to give the second-order nonlinear optical susceptibilities within error bar of experiment as well as the linear optical susceptibilities in the same order as experiment. Similar quality of calculations are also applied to both 4-N,N-dimethylamino-3-acetamidonitrobenzene and 2-methyl-4- nitroaniline crystals.
(研究事務組小提醒)教師如有最新發表於AHCI、SSCI、SCI、EI、TSSCI、THCI、「東吳大學外語學門獎勵名單」之期刊論文,歡迎將相關資訊e-mail至rad@scu.edu.tw,研究發展處將會公告於校園頭條,以廣交流。
【文圖/研究事務組郭玟圻專員】
類別 | 標題 | 登刊日期 |
校園頭條 | 學術能量再獲肯定 東吳大學五度蟬聯「學位論文資源貢獻獎」 | 04/29/2024 |
校園頭條 | 備戰二階段面試 深度探索學院系 「2024預見東吳」講座 與高中生勾勾手預約東吳大學 | 04/29/2024 |
校園頭條 | 111學年度校務發展計畫 共18單位執行成果卓越 接受校長表揚 | 04/25/2024 |
校園頭條 | 健諮中心工作坊 帶你探索內心世界 透過潛意識 聽聽夢怎麼說 | 04/25/2024 |
校園頭條 | 英文學系陳玫蓉助理教授發表最新期刊論文 | 04/22/2024 |