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Computation of large systems with an economic basis set: a density functional study on proton-bound carboxylic acid clusters
Zhang, RQ; Wong, NB; Lee, ST; Zhu, RS; Han, KL
刊名CHEMICAL PHYSICS LETTERS
2000-03-17
319期:3-4页:213-219
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
关键词[WOS]EXACT EXCHANGE CONTRIBUTIONS ; CARBON CLUSTERS ; HYDROGEN-BOND ; ENERGETICS ; DIMERS ; EVAPORATION ; VIBRATIONS
英文摘要We show that first-principle calculations with an economic basis set can predict reliable geometric structures and accurate vibrational frequencies for small proton-bound carboxylic acid clusters. This leads to the potential of using limited computational resources to study large molecular systems. Further applications using density functional (DFT) theory on a series of proton-bound formic and acetic acid clusters have found reasonable evaporation energies in comparison with experiments. Our DFT calculations have exactly reproduced the changeover from monomer loss to dimer loss at n = 6 found in an experiment for proton-bound formic acid clusters. (C) 2000 Elsevier Science B.V. All rights reserved.
语种英语
WOS记录号WOS:000085930500005
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被引频次:39[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138766
专题中国科学院大连化学物理研究所
作者单位1.City Univ Hong Kong, COSDAF, Hong Kong, Hong Kong, Peoples R China
2.City Univ Hong Kong, Dept Phys & Mat Sci, Hong Kong, Hong Kong, Peoples R China
3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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GB/T 7714
Zhang, RQ,Wong, NB,Lee, ST,et al. Computation of large systems with an economic basis set: a density functional study on proton-bound carboxylic acid clusters[J]. CHEMICAL PHYSICS LETTERS,2000,319(3-4):213-219.
APA Zhang, RQ,Wong, NB,Lee, ST,Zhu, RS,&Han, KL.(2000).Computation of large systems with an economic basis set: a density functional study on proton-bound carboxylic acid clusters.CHEMICAL PHYSICS LETTERS,319(3-4),213-219.
MLA Zhang, RQ,et al."Computation of large systems with an economic basis set: a density functional study on proton-bound carboxylic acid clusters".CHEMICAL PHYSICS LETTERS 319.3-4(2000):213-219.
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