Quasiclassical Trajectory Calculations of the Isotope Effect

A comparative quasiclassical trajectory study of the H + FCl (v = 0-3,j = 0-3) -> HCl + F reaction and its isotope variant has been carried out to investigate the isotope effect from a chemical stereodynamics view point. Employing the recent DHTSN PES of the ground 12A' electronic state [Des...

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Published inBulletin of the Chemical Society of Japan Vol. 83; no. 8; p. 887
Main Author Peng, Yanrong
Format Journal Article
LanguageEnglish
Published Tokyo Chemical Society of Japan 01.08.2010
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Abstract A comparative quasiclassical trajectory study of the H + FCl (v = 0-3,j = 0-3) -> HCl + F reaction and its isotope variant has been carried out to investigate the isotope effect from a chemical stereodynamics view point. Employing the recent DHTSN PES of the ground 12A' electronic state [Deskevich et al., J. Chem. Phys. 2006, 124, 224303], the present study calculated the angular distributions and the four polarization-dependent differential cross sections characterizing the vector correlations among the product angular momentum j' and the reagent and the product initial relative velocities k and k'. The investigated collision energies are 20 and 40 kcal mol-1. The study revealed stronger product polarization behaviors in the heavier isotope variant which can be explained with the proposed impulse model for triatomic collision systems.
AbstractList A comparative quasiclassical trajectory study of the H + FCl (v = 0-3,j = 0-3) -> HCl + F reaction and its isotope variant has been carried out to investigate the isotope effect from a chemical stereodynamics view point. Employing the recent DHTSN PES of the ground 12A' electronic state [Deskevich et al., J. Chem. Phys. 2006, 124, 224303], the present study calculated the angular distributions and the four polarization-dependent differential cross sections characterizing the vector correlations among the product angular momentum j' and the reagent and the product initial relative velocities k and k'. The investigated collision energies are 20 and 40 kcal mol-1. The study revealed stronger product polarization behaviors in the heavier isotope variant which can be explained with the proposed impulse model for triatomic collision systems.
Author Peng, Yanrong
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