A DFT study of the generation of interstellar species XN (X = Cl, and Br) activated by molecular sieve clusters

doi:10.1016/j.cplett.2004.10.143

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	A DFT study of the generation of interstellar species XN (X = Cl, and Br) activated by molecular sieve clusters
	Zeng, YL ; Meng, LP ; Zheng, SJ ; Ge, MF ; Wang, DX
刊名	CHEMICAL PHYSICS LETTERS
	2004-12-21
卷号	400 期号:4-6 页码:394-400
ISSN号	0009-2614
DOI	10.1016/j.cplett.2004.10.143
英文摘要	A cluster DFT (B3LYP) calculation study of CIN3 and BrN3 dissociation pathways catalyzed by molecular sieve is reported. A three-tetrahedral molecular sieve cluster (Al(OHSiH3)(OSiH3)(OH)(2), called T3) has been chosen in this study. Triplet-state products CIN and BrN are more easily produced with T3 molecular sieve cluster. Although the potential energy surfaces with T3 molecular sieve cluster are similar with those without T3 molecular sieve cluster, the dissociation process of CIN3 and BrN3 with T3 molecular sieve cluster becomes easier, which can be attributed to smaller energy gaps from the ground state reactant to the intersystem crossing point. (C) 2004 Elsevier B.V. All rights reserved.
语种	英语
出版者	ELSEVIER SCIENCE BV
WOS记录号	WOS:000225906300023
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/55557]
专题	中国科学院化学研究所
通讯作者	Wang, DX
作者单位	1.Chinese Acad Sci, Inst Chem, State Key Lab Struct Chem Unstable & Stable Speci, Beijing 100080, Peoples R China 2.Hebei Normal Univ, Open Lab Computat Quantum Chem, Shijiazhuang 050091, Peoples R China 3.Chinese Acad Sci, Grad Sch, Dept Chem, Beijing 100039, Peoples R China
推荐引用方式 GB/T 7714	Zeng, YL,Meng, LP,Zheng, SJ,et al. A DFT study of the generation of interstellar species XN (X = Cl, and Br) activated by molecular sieve clusters[J]. CHEMICAL PHYSICS LETTERS,2004,400(4-6):394-400.
APA	Zeng, YL,Meng, LP,Zheng, SJ,Ge, MF,&Wang, DX.(2004).A DFT study of the generation of interstellar species XN (X = Cl, and Br) activated by molecular sieve clusters.CHEMICAL PHYSICS LETTERS,400(4-6),394-400.
MLA	Zeng, YL,et al."A DFT study of the generation of interstellar species XN (X = Cl, and Br) activated by molecular sieve clusters".CHEMICAL PHYSICS LETTERS 400.4-6(2004):394-400.