Abstract
Stereodynamics of reaction H + NeH+ (v = 0, j = 0) → H2+ + Ne is investigated by quasi-classical trajectory method using a new potential energy surface constructed by Lv et al. The distributions of P(θr), P(ϕr) and PDDCSs are calculated at four different collision energies. The rotational polarization of product H2+ presents different characters at different collision energies. The product rotational angular momentum vector j′ is not only aligned, but also oriented along the direction perpendicular to the scattering plane. With the increase of collision energy, the rotation of product molecule has a preference of changing from the “in-plane” mechanism to the “out-of-plane” mechanism. Although the title reaction is mainly dominated by the direct reaction mechanism, the indirect mechanism plays a role when the collision energies are low.
Highlights
Chemical reactions have been studied mainly by the measurements and calculations of scalar properties such as rate constant, cross section and product population distributions
Stereodynamics of reaction H + NeH+ (v = 0, j = 0) → H2+ + Ne is investigated by quasi-classical trajectory method using a new potential energy surface constructed by Lv et al The distributions of P( r), P( r) and polarization-dependent differential cross sections (PDDCSs) are calculated at four different collision energies
The isotopic effects on the stereodynamics of Ne + H2+/Ne + HD+/Ne + HT+ were studied using QCT method [23] on the same LZHH PES. These results showed a perfect agreement with the experimental results, which further demonstrates that the LZHH PES is accurate and useful for dynamical calculation
Summary
Chemical reactions have been studied mainly by the measurements and calculations of scalar properties such as rate constant, cross section and product population distributions. Stereodynamics of reaction H + NeH+ (v = 0, j = 0) → H2+ + Ne is investigated by quasi-classical trajectory method using a new potential energy surface constructed by Lv et al The distributions of P( r), P( r) and PDDCSs are calculated at four different collision energies. The product rotational angular momentum vector j′ is aligned, and oriented along the direction perpendicular to the scattering plane.
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