Computation of large systems with an economic basis set: a density functional study on proton-bound carboxylic acid clusters

	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
卷号	319 期号:3-4 页码:213-219
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000085930500005
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138766]
专题	大连化学物理研究所_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
推荐引用方式 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.