National Changhua University of Education Institutional Repository : Item 987654321/10056
English  |  正體中文  |  简体中文  |  全文笔数/总笔数 : 6491/11663
造访人次 : 23793035      在线人数 : 131
RC Version 3.2 © Powered By DSPACE, MIT. Enhanced by NTU Library IR team.
搜寻范围 进阶搜寻

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: http://ir.ncue.edu.tw/ir/handle/987654321/10056

题名: A Comparative Study of the Singlet-Triplet Energy Separation of Carbenes using Density Functional Theory and Coupled-Cluster Methods
作者: Hu, Ching-Han
贡献者: 化學系
日期: 1999-08
上传时间: 2012-05-03T06:16:53Z
出版者: Elsevier
摘要: The singlet–triplet energy separation (ΔES–T) of carbenes has been studied using density functional theory (DFT) and the single, double, plus perturbative triple excitations coupled-cluster {CCSD(T)} approaches. ΔES–T predictions from DFT were compared with those of CCSD(T). We found that BLYP and G96LYP predictions are closest to the CCSD(T) results, with the average absolute deviations within 1 kcal/mol. Many of the tested functionals overestimate ΔES–T. It was observed that best comparisons are displayed by the choice of correlation (LYP) functionals, while the effect of choosing among exchange functionals is less significant. The hybrid functionals provide poorer, overestimated predictions for ΔES–T.
關聯: Chemical Physics Letters, 309(1-2): 81-89
显示于类别:[化學系] 期刊論文

文件中的档案:

档案 大小格式浏览次数
index.html0KbHTML438检视/开启


在NCUEIR中所有的数据项都受到原著作权保护.

 


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