Effect of isotope on state-to-state dynamics for reactive collision reactions O(3P)+H2+→OH++H and O(3P)+H2+→OH+H+ in ground state 1²A″ and first excited 1²A′ potential energy surfaces*

Abstract

We carry out quantum scattering dynamics and quasi-classical trajectory (QCT) calculations for the O + H 2 + reactive collision in the ground (12A″) and first excited (12A′) potential energy surface. We calculate the reaction probabilities of O + H 2 + ( v = 0 , j = 0 ) → OH + + H and O + H 2 + ( v = 0 , j = 0 ) → OH + H + reaction for total angular momentum J = 0. The results calculated by QCT are consistent with those from quantum mechanical wave packet. Using the QCT method, we generate in the center-of-mass frame the product state-resolved integral cross-sections (ICSs); two commonly used generalized polarization-dependent differential cross-sections (PDDCSs), (2π/σ)(dσ 00/dω t), (2π/σ)(dσ 20/dω t); and three angular distributions of the product rotational vectors, P(θ r), P(ϕ r), and P(θ r, ϕ r). We discuss the influence on the scalar and vector properties of the potential energy surface, the collision energy, and the isotope mass. Since there are deep potential wells in these two potential energy surfaces, their kinetic characteristics are similar to each other and the isotopic effect is not obvious. However, the well depths and configurations of the two potential energy surfaces are different, so the effects of isotopic substitution on the integral cross-section and the rotational polarization of product are different.

Mechanism analysis of reaction S+(2D)+H2(X1Σg+)→SH+(X3Σ−)+H(2S) based on the quantum state-to-state dynamics*

“…As we can see from this figure, the rotational resolved ICSs exhibit also the obvious oscillating features. In addition, for this reaction system of heavy-light-light mass combination, the reactant orbital angular momentum can be easily transferred into the product rotation angular momentum, [37] we can deduce that the rotational excitation of the product is favorite for the reaction. Hence, we can find in this figure that the rotational quantum number of the SH + product under each vibrational state has a relatively wide range, and the quantum number inversion phenomenon occurs in the distribution of the product rotational states, just as shown in the bell-shaped distributions of the rotational states at five collision energies considered.…”

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

“…The QM TDWP method is employed to numerically solve the time-dependent nuclear Schrödinger equation using the second-order split-operator scheme, referred to the relevant articles. [38][39][40][41][42][43] In calculations, the Hamiltonian is expressed in the reactant Jacobi coordinates. Convergence tests are carried out with the total reaction probability for J = 0 and the optimal numerical parameters are as follows.…”