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题名: Computation of large systems with an economic basis set: a density functional study on proton-bound carboxylic acid clusters
作者: Zhang, RQ;  Wong, NB;  Lee, ST;  Zhu, RS;  Han, KL
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2000-03-17
卷: 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
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.
关键词[WOS]: EXACT EXCHANGE CONTRIBUTIONS ;  CARBON CLUSTERS ;  HYDROGEN-BOND ;  ENERGETICS ;  DIMERS ;  EVAPORATION ;  VIBRATIONS
语种: 英语
WOS记录号: WOS:000085930500005
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138766
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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