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Calculations of the F?+?HD reaction on three potential energy surfaces

✍ Scribed by Xie, Ting-Xian; Zhang, Yan; Zhao, Mei-Yu; Han, Ke-Li


Book ID
127387862
Publisher
Royal Society of Chemistry
Year
2003
Tongue
English
Weight
131 KB
Volume
5
Category
Article
ISSN
1463-9076

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The F + HD reaction: cross sections and
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Reaction cross sections and rate constants for the F + HD reaction have been calculated on the recently released Stark-Werner (SW) ab initio potential energy surface (PES) using the quasiclassical trajectory (QCT) method. The results are compared to other theoretical calculations on different PESs a

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State-resolved integral and differential cross sections have been calculated for the F+ H2 ( v= 0 ) +HF+ H reaction by using the method of quasiclassical trajectories (QCT). The trajectories were run on the two latest versions (SSEC and 6SEC) of a partly ab initio potential energy surface. Dynamical