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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
Source PublicationCHEMICAL PHYSICS LETTERS
2000-03-17
Volume319Issue:3-4Pages:213-219
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordEXACT EXCHANGE CONTRIBUTIONS ; CARBON CLUSTERS ; HYDROGEN-BOND ; ENERGETICS ; DIMERS ; EVAPORATION ; VIBRATIONS
AbstractWe 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.
Language英语
WOS IDWOS:000085930500005
Citation statistics
Cited Times:39[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138766
Collection中国科学院大连化学物理研究所
Affiliation1.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
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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