期刊
CHEMICAL PHYSICS LETTERS
卷 365, 期 1-2, 页码 89-94出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(02)01423-9
关键词
-
The MP2 and CCSD(T) interaction energies of the following cyclic complexes were studied: formic acid dimer (FO-FO), formamide dimer (FA-FA), formamidine dimer (FI-FI), formamide(...)formamidine complex (FA-FI) and the formamidinoaldehyde(...)amidinoformamide (FL-AF) complex. Various AO basis sets up to the cc-pVTZ were investigated. It was shown that the (DeltaE(CCSD(T)) - DeltaE(MP2)) correction term evaluated with the 6-31G* basis set is overestimated while rather accurate values were obtained with 6-31G*(0.25) and cc-pVDZ (0.25, 0.15) basis sets. Because the latter one performs well also for stacked complexes it can be recommended for evaluation of the correction term of extended complexes possessing both H-bonded and stacked structures. (C) 2002 Published by Elsevier Science B.V.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据