Theoretical study on stereodynamics of H + NeH+ (v = 0, j = 0) → H2 + + Ne reaction

Abstract

Stereodynamics of reaction H + NeH+ (v = 0, j = 0) → H 2 + + 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 rotational polarization of product H 2 + 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. Chemical reactions have been studied mainly by the measurements and calculations of scalar properties such as rate constant, cross section and product population distributions. However, complete information on the forces acting in the reaction also requires a consideration of vector properties, as they are key indicators of the anisotropy of the potential energy surface involved in the reaction [1][2][3][4][5][6][7]. Herschbach and co-workers have undertaken some pioneering works on the dynamical stereochemistry [8][9][10][11]. Vector properties, such as velocities and angular momentum, possess not only magnitudes that can be directly related to translational and rotational energies, but also well-defined directions.In the past three decades, the endothermic atom-molecule ion reaction Ne + H 2 + → NeH + + H has been widely stud- Kress et al. [16] reported the state to state reaction probabilities using an approximate quantum dynamics calculation. Gilibert and co-workers [17,18] presented the state-selected integral cross sections using the coupled-states approximation (CSA). Recently, Mayneris-Perxachs et al. [19] carried out a time-dependent quantum dynamics study at the centrifugal sudden level (CS-RWP method) to investigate the influence of vibrational excitation of H 2 + (v = 0-9, j = 0) and D 2 + (v =

Time-Dependent Wave-Packet Quantum Dynamics Study of the Ne + D2+ (v0 = 0–2, j0 = 0) → NeD+ + D Reaction: Including the Coriolis Coupling

“…Using this recent LZHH PES, Gamallo and coworkers investigated the oscillations that were found in the integral cross section of the Ne + H 2 + reaction, including both TD and TI quantum calculations. , They analyzed that the oscillations could be attributed to the influence of the collinear [Ne–H–H] + minimum on dynamics, which probably corresponds to Feshbach resonances. The isotopic effect on the stereodynamic properties was also conducted by running QCT trajectories. − …”