Isotope effect of the stereodynamics for the reactions H(D) + OH(D) → O( 3P) + HH(D)

Abstract

Studies on the dynamical stereochemistry of the title reactions were carried out by quasi-classical trajectory (QCT) method based on the lowest 3A′ electronically states [S. Rogers, D. Wang, A. Kuppermann, S. Wald, J. Phys. Chem. A 104 (2000) 2308]. The four polarization-dependent differential cross-section (PDDCSs) ( 2 π / σ ) ( d σ 00 / d ω t ) , ( 2 π / σ ) ( d σ 20 / d ω t ) , ( 2 π / σ ) ( d σ 22 + / d ω t ) and ( 2 π / σ ) ( d σ 21 - / d ω t ) are calculated in the center-of-mass frame, respectively. The distributions of the angle between k and j′ , P( θ r ), the dihedral angle P( ϕ r ), and the product rotational vectors in the form of polar plots P( θ r , ϕ r ) are also calculated. Furthermore, the influences of the isotope mass on the product polarization are shown and discussed. The results indicate that the PDDCSs are sensitive to the isotope effect. The degree of P( θ r ) and P( ϕ r ) distributions are presented an uptrend with the increase of the mass factor cos 2 β.