English  |  正體中文  |  简体中文  |  全文筆數/總筆數 : 6507/11669
造訪人次 : 29719314      線上人數 : 403
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
搜尋範圍 進階搜尋

請使用永久網址來引用或連結此文件: http://ir.ncue.edu.tw/ir/handle/987654321/10063

題名: A Comparative Study of Hydrogen Bonding Using Density Functional Theory
作者: Lai, C. C.;Shen, C. C.;Hu, Ching-Han
貢獻者: 化學系
日期: 2001-04
上傳時間: 2012-05-03T06:17:03Z
出版者: 中國化學會
摘要: The hydrogen-bond energies of water dimer and water-formaldehyde complexes have been studied using density functional theory (DFT). Basis sets up to aug-cc-pVXZ (X=D, T, Q) were used. It was found that counter poise corrected binding energies using the aug-cc-pVDZ basis set are very close to those predicted with the aug-cc-pVQZ set. Comparative studies using various DFT functionals on these two systems show that results from B3LYP, mPW1PW91 and PW91PW91 functionals are in better agreements with those predicted using high-level abinitio methods. These functionals were applied to the study of hydrogen bonding between guanine (G) and cytosine (C), and between adenine (A) and thymine (T) base pairs. With the aug-cc-pVDZ basis set, the predicted binding energies of base pairs are in good agreement with the most elaborate abinitio results.
關聯: J. Chin. Chem. Soc., 48(2): 145-152
顯示於類別:[化學系] 期刊論文

文件中的檔案:

檔案 大小格式瀏覽次數
index.html0KbHTML694檢視/開啟


在NCUEIR中所有的資料項目都受到原著作權保護.

 


DSpace Software Copyright © 2002-2004  MIT &  Hewlett-Packard  /   Enhanced by   NTU Library IR team Copyright ©   - 回饋