Proton transfer reactions within the NH3-CH3OH+ cluster

	Proton transfer reactions within the NH3-CH3OH+ cluster
	Li, Y; Liu, XH; Wang, XY; Lou, NQ
刊名	CHEMICAL PHYSICS LETTERS
	1997-09-26
卷号	276 期号:5-6 页码:339-345
ISSN号	0009-2614
文献子类	Article
英文摘要	The hydrogen-bonding cluster NH3-CH3OH was studied by ab initio calculations at the HF/6-31G* and MP2/6-3G** levels. Equilibrium geometries of both neutral and ionic NH3-CH3OH clusters, and dissociation channels and dissociation energies of the ionic clusters, are presented. The results show that when NH3-CH3OH is vertically ionized, CH3O and NH4+ are the dominant products via a fast proton transfer reaction. For another channel corresponding to the production of CH2OH and NH4+, a high energy barrier makes it disfavored. (C) 1997 Elsevier Science B.V.
WOS关键词	METHANOL CLUSTERS ; MULTIPHOTON IONIZATION ; DECOMPOSITION ; IONS
WOS研究方向	Chemistry ; Physics
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:A1997XZ47800007
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/168156]
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
通讯作者	Li, Y
推荐引用方式 GB/T 7714	Li, Y,Liu, XH,Wang, XY,et al. Proton transfer reactions within the NH3-CH3OH+ cluster[J]. CHEMICAL PHYSICS LETTERS,1997,276(5-6):339-345.
APA	Li, Y,Liu, XH,Wang, XY,&Lou, NQ.(1997).Proton transfer reactions within the NH3-CH3OH+ cluster.CHEMICAL PHYSICS LETTERS,276(5-6),339-345.
MLA	Li, Y,et al."Proton transfer reactions within the NH3-CH3OH+ cluster".CHEMICAL PHYSICS LETTERS 276.5-6(1997):339-345.