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	Solvent effect on proton transfer in ammonia-hydrogen halide complexes: Comparison of cluster, continuum and combined discrete-continuum models
	Cao,ZJ ; Zhang,QE ; Mo,YR ; Lin,MH ; Lin MH(林梦海)
	2004-09-28
关键词	INTEGRAL-EQUATION FORMALISM AB-INITIO WATER-MOLECULES GAS-PHASE ELECTROSTATIC INTERACTION SOLVATION ABINITIO FIELD CHLORIDE SOLUTE
英文摘要	Solvent effects on proton transfer in ammonia-hydrogen halide complexes have been investigated by using the cluster, continuum, and combined discrete-continuum models, respectively. Our results show that for the hydrogen-bonded complexes with less acidic HF subunit, the structure obtained by the continuum model is of neutral type whereas in clusters with at least three molecules of water the ion pair structures have been found. These results suggest that for such hydrogen bonded complex the simple continuum model is not adequate and explicit water molecules should be added in order to take into account specific hydrogen bonds. For the hydrogen-bonded complexes with strong acidic HCl and HBr subunits, a weak solvent effect is adequate to describe proton transfer processes in aqueous solution. The ion pair structures have been found by using the cluster model or the continuum model, and their results are in agreement with those in the combined discrete-continuum model. Because specific solute-solvent interactions were described at the quantum level and long-range interactions were introduced through a continuum model, the combined discrete-continuum model would lead to more accurate solvation properties and was suitable for hydrogen-bonded complexes with both strongly and weakly acidic HX subunit.
语种	英语
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/62480]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Cao,ZJ,Zhang,QE,Mo,YR,et al. Solvent effect on proton transfer in ammonia-hydrogen halide complexes: Comparison of cluster, continuum and combined discrete-continuum models[J],2004.
APA	Cao,ZJ,Zhang,QE,Mo,YR,Lin,MH,&林梦海.(2004).Solvent effect on proton transfer in ammonia-hydrogen halide complexes: Comparison of cluster, continuum and combined discrete-continuum models..
MLA	Cao,ZJ,et al."Solvent effect on proton transfer in ammonia-hydrogen halide complexes: Comparison of cluster, continuum and combined discrete-continuum models".(2004).

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