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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
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2000
Volume2Issue:22Pages:5093-5097
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDYNAMICS ; RADICALS
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.
Language英语
WOS IDWOS:000165154400013
Citation statistics
Cited Times:8[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/138689
Collection中国科学院大连化学物理研究所
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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