Anharmonic Rice-Ramsperger-Kassel-Marcus (RRKM) and product branching ratio calculations for the partially deuterated protonated water dimers: Dissociation and isomerization

doi:10.1063/1.4794152

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	Anharmonic Rice-Ramsperger-Kassel-Marcus (RRKM) and product branching ratio calculations for the partially deuterated protonated water dimers: Dissociation and isomerization
	Song, Di 1; Su, Hongmei 1; Kong, Fan-ao 1; Lin, Sheng-Hsien 2,3
刊名	JOURNAL OF CHEMICAL PHYSICS
	2013-03-14
卷号	138 期号:10
ISSN号	0021-9606
DOI	10.1063/1.4794152
英文摘要	Partially deuterated protonated water dimers, H2O center dot H+ center dot D2O, H2O center dot D+ center dot HDO, and HDO center dot H+ center dot HDO, as important intermediates of isotopic labeled reaction of H3O+ + D2O, undergo direct dissociation and indirect dissociation, i.e., isomerization before the dissociation. With Rice-Ramsperger-Kassel-Marcus theory and ab initio calculations, we have computed their dissociation and isomerization rate constants separately under the harmonic and anharmonic oscillator models. On the basis of the dissociation and isomerization rate constants, branching ratios of two primary products, [HD2O+]/[H2DO+], are predicted under various kinetics models with the harmonic or anharmonic approximation included. The feasible kinetics model accounting for experimental results is shown to include anharmonic effect in describing dissociation, while adopting harmonic approximation for isomerization. Thus, the anharmonic effect is found to play important roles affecting the dissociation reaction, while isomerization rates are shown to be insensitive to whether the anharmonic or harmonic oscillator model is being applied. (C) 2013 American Institute of Physics. [http://dx.doi.org/10.1063/1.4794152]
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000316543400026
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/42188]
专题	中国科学院化学研究所
通讯作者	Song, Di
作者单位	1.Chinese Acad Sci, Inst Chem, BNLMS, Beijing 100190, Peoples R China 2.Chiao Tung Univ, Inst Mol Sci, Inst Appl Chem, Hsinchu, Taiwan 3.Acad Sinica, Inst Atom & Mol Sci, Taipei, Taiwan
推荐引用方式 GB/T 7714	Song, Di,Su, Hongmei,Kong, Fan-ao,et al. Anharmonic Rice-Ramsperger-Kassel-Marcus (RRKM) and product branching ratio calculations for the partially deuterated protonated water dimers: Dissociation and isomerization[J]. JOURNAL OF CHEMICAL PHYSICS,2013,138(10).
APA	Song, Di,Su, Hongmei,Kong, Fan-ao,&Lin, Sheng-Hsien.(2013).Anharmonic Rice-Ramsperger-Kassel-Marcus (RRKM) and product branching ratio calculations for the partially deuterated protonated water dimers: Dissociation and isomerization.JOURNAL OF CHEMICAL PHYSICS,138(10).
MLA	Song, Di,et al."Anharmonic Rice-Ramsperger-Kassel-Marcus (RRKM) and product branching ratio calculations for the partially deuterated protonated water dimers: Dissociation and isomerization".JOURNAL OF CHEMICAL PHYSICS 138.10(2013).