Theoretical Study of Isotopic Effect of Oxygen Atom on the Stereodynamics for the O( ³ P ) + D ₂ → OD + D Reaction

Abstract

Quasi-classical trajectory theory is used to study the isotope effect of oxygen atoms on the vector correlations in the O( 3 P ) + D2 reaction at a collision energy of 25kcal/mol using accurate potential energy surface of the 3 A' triplet state. The distributions of p(θr) and the distribution of dihedral angel p(ϕr) as well as p(θr, ϕr) are calculated. Moreover, four polarization-dependent generalized differential cross sections (PDDCSs) of product are presented in the center-of-mass frame. The results indicate that the polarization of the product presents different characters for the isotope effect of oxygen atoms. Isotopic substitute can cause obviously different effects on the four PDDCSs.

The reagent vibrational excitation effect on the stereodynamics of the reaction O(1D)+ HBr → OH + Br

“…Therefore, the product molecular rotational angular momentum vector 𝑗 tends to be weakly aligned and oriented along the y axis with the increase of vibrational quantum number. [37][38][39][40][41][42][43][44] P(φ In order to further support the above-mentioned findings associated with the influence of the vibrational quantum number, the distributions of P(θ r , φ r ) averaged over all the scattering angles are plotted. For simplicity and without loss of generality, we show in Fig.…”

Energy and rotation-dependent stereodynamics of reaction

“…The distribution function of P(θ r ) describing the 𝑘-𝑗 correlation can be expanded in a series of Legendre polynomials as follows: [34][35][36][37][38][39][40][41][42][43]…”

“…The dihedral angle distribution function of P(φ r ) describing the 𝑘-𝑘 -𝑗 correlation can be expanded in a Fourier series [34][35][36][37][38][39][40][41][42][43] P (φ r) = 1 2π…”

Quasi-classical trajectory investigation on the stereodynamics of Li + DF ( v = 1–6, j = 0) → LiF + D reaction

“…where N r is the number of reaction trajectories and N is the total number of trajectories; the b max is the maximum value of the impact parameter. The functions P(θ r ), P (φ r ), and P (θ r , φ r ) are used in the following expansions, which are correspondingly defined in the following equations: [41][42][43][44]…”