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Theoretical study of the reaction H+NF3 -> NF2+HF
Yin, HM; Yang, BH; Han, KL; He, GZ; Guo, JZ; Liu, CP; Gu, YS
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2000
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
关键词[WOS]DYNAMICS ; RADICALS
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.
语种英语
WOS记录号WOS:000165154400013
引用统计
被引频次:8[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138689
专题中国科学院大连化学物理研究所
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
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GB/T 7714
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.
APA Yin, HM.,Yang, BH.,Han, KL.,He, GZ.,Guo, JZ.,...&Gu, YS.(2000).Theoretical study of the reaction H+NF3 -> NF2+HF.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2(22),5093-5097.
MLA Yin, HM,et al."Theoretical study of the reaction H+NF3 -> NF2+HF".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 2.22(2000):5093-5097.
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