THEORETICAL RESEARCH ON THE REACTION MECHANISM OF O plus HCNO

	THEORETICAL RESEARCH ON THE REACTION MECHANISM OF O plus HCNO
	Mu D ; Li JQ ; Zhou YH
刊名	journal of theoretical & computational chemistry
	2010
卷号	9 期号:5 页码:945-962
关键词	HCCO+NO REACTION BRANCHING RATIO NO REACTION KINETICS ACID
ISSN号	0219-6336
通讯作者	mu d
中文摘要	we apply a theoretical method to study the o + hcno reaction, in which the products pi with i = 1, 2,...,8 are involved. it is carried out by means of ccsd(t)/6-311g(d,p)//b3lyp/6-311g(d,p) + zpve computational method to detect a set of reasonable pathways. it shows that p-5(h + no + co) and p-8(hon + co) are both the major product channel; in addition, there are some degrees of contributions from p-1(hco + no) to form p-5(h + no + co); p-4(nh + co2) is considered a minor product channel, and there are some degrees of contributions from p-2(hno + co) to form p-4(nh + co2); whereas the other three channels, p-3(nco + oh), p-6(cno + oh), and p-7(hcn + o-2) are less favorable or even unfavorable. all these theoretical results are in harmony with the experimental facts.
收录类别	SCI收录期刊论文
语种	英语
WOS记录号	WOS:000284854400010
公开日期	2012-04-25
内容类型	期刊论文
源URL	[http://ir.ciac.jl.cn/handle/322003/43266]
专题	长春应用化学研究所_长春应用化学研究所知识产出_期刊论文
推荐引用方式 GB/T 7714	Mu D,Li JQ,Zhou YH. THEORETICAL RESEARCH ON THE REACTION MECHANISM OF O plus HCNO[J]. journal of theoretical & computational chemistry,2010,9(5):945-962.
APA	Mu D,Li JQ,&Zhou YH.(2010).THEORETICAL RESEARCH ON THE REACTION MECHANISM OF O plus HCNO.journal of theoretical & computational chemistry,9(5),945-962.
MLA	Mu D,et al."THEORETICAL RESEARCH ON THE REACTION MECHANISM OF O plus HCNO".journal of theoretical & computational chemistry 9.5(2010):945-962.