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- W2313373844 abstract "Among many kinds of ways to study the properties of atom and molecule collision, the quasi-classical trajectory (QCT) method is an effective one to investigate the molecular reaction dynamics. QCT calculations have been carried out to investigate the stereodynamics of the reactions F+H-2/HD/HT -> FH+H/D/T, which proceed on the lowest-lying electronic states of the FH2 system based on the potential energy surface (PES) of the 1(2)A' FH2 ground state. Although the QCT method cannot describe all quantum effects in the process of the reaction, it has unique advantages when facing a three-atoms system or complicated polyatomic systems. Differential cross sections (DCSs) and three angle distribution functions P(theta(r)), P(phi(r)), P(theta(r), phi(r)) on the PES at the collision of 2.74 kcal/mol have been investigated. The isotope effect becomes more obvious with the reagent molecule H-2 turning into HD and HT. P(theta(r), phi(r)), as the joint probability density function of both polar angles theta(r) and phi(r), can reflect the properties of three-dimensional dynamic more intuitively." @default.
- W2313373844 created "2016-06-24" @default.
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- W2313373844 date "2015-04-30" @default.
- W2313373844 modified "2023-09-25" @default.
- W2313373844 title "Stereodynamics of the reactions: F + H 2 /HD/HT→FH + H/D/T" @default.
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