Theoretical study of the reaction H+NF3 -> NF2+HF
Yin, HM; Yang, BH; Han, KL; He, GZ; Guo, JZ; Liu, CP; Gu, YS
Indexed BySCI
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
AbstractThe 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.
WOS IDWOS:000165154400013
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Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Affiliation1.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
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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