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题名: Theoretical study of the reaction H+NF3 -> NF2+HF
作者: Yin, HM;  Yang, BH;  Han, KL;  He, GZ;  Guo, JZ;  Liu, CP;  Gu, YS
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2000
卷: 2, 期:22, 页:5093-5097
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: The direct transition state theory method is used to study the reaction of H with NF3 to form NF2 and HF. Potential energy information, including equilibrium geometries, first and second energy derivatives and energies, is obtained from the ab initio calculations. To determine the calculated level and basis set of the energies, we calculate the bond dissociation energy at the MP2/6-31G(d), QCISD/6-311G(d,p) and G2(MP2) levels. Some suitable points on the minimum energy path are chosen for calculation of the properties of the reaction path and rate constants. The rate constants and kinetic isotope effect are calculated in the temperature range 300-2500 K by using variational transition state theory plus multidimensional semiclassical tunneling transmission coefficients.
关键词[WOS]: DYNAMICS ;  RADICALS
语种: 英语
WOS记录号: WOS:000165154400013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138689
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Shandong Univ, Dept Chem, Jinan 250100, Peoples R China

Recommended Citation:
Yin, HM,Yang, BH,Han, KL,et al. Theoretical study of the reaction H+NF3 -> NF2+HF[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2000,2(22):5093-5097.
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