National Changhua University of Education Institutional Repository : Item 987654321/10063
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题名: A Comparative Study of Hydrogen Bonding Using Density Functional Theory
作者: Lai, C. C.;Shen, C. C.;Hu, Ching-Han
贡献者: 化學系
日期: 2001-04
上传时间: 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
显示于类别:[化學系] 期刊論文

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