JOURNAL ARTICLE
单分子正则速率常数理论计算的研究
Year: 1996 Journal: Science in China Series B-Chemistry (in Chinese) Vol: 26 (4)Pages: 344-348 Publisher: Science China Press
Abstract
对单分子反应在不对称Eckart位垒隧道校正的基础上,通过计算累积反应几率N(E),而获得微正则速率常数K(E)和正则速率常数K(T).并设计了完整的计算程序,以HCN→CNH(Ⅰ)及FNC→NCF(Ⅱ)反应为例进行了计算.对于反应(Ⅰ)理论计算结果与实验数据一致,反应(Ⅱ)的计算结果与采用国际通用POLYRATE程序计算的k CVT/MEPSAG (T)值相符合.
Keywords:
Environmental science
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Topics
ATP Synthase and ATPases Research
Life Sciences → Biochemistry, Genetics and Molecular Biology → Molecular Biology
bioluminescence and chemiluminescence research
Life Sciences → Biochemistry, Genetics and Molecular Biology → Molecular Biology
Supramolecular Chemistry and Complexes
Physical Sciences → Chemistry → Organic Chemistry
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