Quantum and quasiclassical dynamics of C(3P)+H2(1Σg+)→H(2S)+CH(2Π) Coriolis coupling effects and stereodynamics

Abstract

The dynamics of ${\rm\bf C}$ + ${\rm\bf H_2}$ $\rightarrow$ ${\rm\bf H}$ + ${\rm\bf CH}$ reaction is theoretically studied using the quasiclassical trajectory and quantum mechanical wave packet methods. The analysis of reaction probabilities, integral cross sections and rate coefficients reveal the essential coriolis coupling effects in the quantum mechanical wave packet calculations. The calculated polarization-dependent differential cross section, P($\theta_r$) and P($\phi_r$) show that the $\bf j'$ of product rotational angular momentum is not only aligned along the y-axis and the direction of the vector $\bf x+z$, but also strongly oriented along the positive y-axis.

Electronic Transport Properties of Molecular Clusters Sb4O6, P4Se3, and P4O6

“…First-principles quantum mechanics computation and Marcus–Hush theory are the building blocks of the simulation model . The formula for the Marcus hypothesis is given in eq . , k normalC normalT = 2 π ℏ false| V normalD normalA false| 2 e ( Δ G + λ ) 2 / 4 λ k normalB T 4 π λ k normalB T In the molecular clusters, V denotes the electrical coupling between nearby molecules, the reorganization energy is denoted by λ, T represents temperature, and k B is the Boltzmann constant.…”