A state-to-state dynamics analysis of the title reaction has been investigated via the quasiclassical trajecory method. Results of the product state resolved differential cross sections, polarization parameters, as well as rovibrational state distributions were revealed and discussed, most of which agree well with the recent quantum mechanics study by Roncero and co-workers. It was found that more than 82.28% of reactive trajectories undergo the direct reaction mechanism. The title reaction occurs predominantly in the head-end collision.

We use time-dependent density functional theory together with a set of extensive multidimensional visualization techniques to characterize the field-dependent electronic structure and rate of photo-induced charge transfer in organic donor-acceptor dyad. External electric field is incorporated into the generalized Mulliken-Hush model and Marcus theory. We use these methods to evaluate the influence of the external electric field on the electronic coupling between donor and acceptor. We also calculate the reorganization energy and the free energy change of the electron transfer. These theoretical methods and calculation techniques proves that the external electric field has main effect on the electron transfer rate. More important, our results provide a new framework to understand charge transfer of organic systems under the external electric field.

A theoretical investigation of the non-adiabatic dynamics processes for the reaction $Na(3s) + H_2 → NaH (X¹Σ^+) + H$ has been performed using the method of coherence switching with decay of mixing (CSDM). The integral cross sections calculated by the CSDM method are compared with the results from an adiabatic quasiclassical trajectory (QCT) calculation, which uses the same potential energy in the adiabatic representation. The product rotational polarization in non-adiabatic dynamics is presented and compared with the adiabatic results by means of the joint distributions of rotational angular momentum vectors in the scattering coordinate. It is found that the conical intersection shows significant influence on the integral cross sections of the reaction. The adiabatic effect also reduces the rotational polarization of the product NaH.

The stereodynamics of the reaction Au+H$_2$ have been performed by using quasi-classical trajectory (QCT) method on a global potential energy surface created by Zanchet et al. at the collision energy of 1.8, 2.2, 3.0 eV. The calculation on $P(θ_r),$ $P(\phi_r),$ and $P(θ_r,\phi_r)$ and four polarization-dependent differential cross sections (PDDCSs) in the center-of-mass (CM) indicate the dependence of the product polarization on collision energies. The product rotational angular momentum vector $j'$ is symmetric and perpendicular to $k$ direction according to the $P(θ_r)$ distributions. The $P(\phi_r)$ distributions around $\phi_r=270^{\circ}$ indicate that the rotational angular momentum vectors not only aligned along the y-axis direction, but also oriented to the y-axis negative direction. For the lower collision energy of 1.8eV, the ${\rm PDDCS}_{00}$ is symmetric on the forward and backward scattering, probably due to the long lifetime complex created in the insertion reaction, while for the increasing collision energies, the prominent forward scattering is all on account of that the reaction is controlled by direct stripping.

Stereodynamics of the title reaction at different reagent vibrational states (v=0-2) are obtained using the quasiclassical trajectory method at collision energy of 0.06 eV on an accurate $^4A"$ potential energy surface. The vector properties including angular momentum $P(θ_r)$ and $P(\phi_r)$ distributions as well as polarization-dependent differential cross sections (PDDCS) of the product CN are presented. Furthermore, the influence of vibrational excitation on the product vector properties has also been studied in present work.

The stereodynamics of reaction $H + NeH^+ (v=0, j=0) → H + NeH^+$ is studied on a new potential energy surface (PES) constructed by Lü et al., using the quasiclassical trajectory (QCT) method. The influence of collision energy for the reaction $H + NeH^+ (v=0, j=0) → H + NeH^+$ has been studied. The distributions of $P(θ_r),$ $P(\phi_r)$ and PDDCSs have been calculated at four different collision energies. It can be found that the product rotational angular momentum $j'$ aligned along the y-axis. Moreover, the product rotational angular momentum vector $j'$ is preferentially oriented along the positive direction of y-axis at low collision energy, but preferentially oriented along the negative direction of y-axis at high collision energy. The results indicate the collision energy plays an important part in the stereodynamics of the title reaction.