Effects of reagent's rotational and vibrational excitations on reaction O(3P) + H2 H2(ν = 0, 3, j = 0, 3; 5; 7; 9; 12; 15) → OH + H

To investigate the effect of reagent's rotational and vibrational excitations on the stereo-dynamics of reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory (QCT) method on the ³A" and ³A′ potential energy surfaces (PESs). The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections (PDDCSs), the angular distributions of product' rotational momentum are discussed at one fixed collision energy. Effects of reagents' rotational excitation on the reaction do exist regularly.     

Effects of a reagent＇s rotational and vibrational excitations on reactionO（3p）＋ H2（v=0, 3, j = 0, 3, 5, 7, 9, 12, 15） → OH ＋ H

To investigate the effect of a reagent’s rotational and vibrational excitations on the stereo-dynamics of the reaction product, the title reaction is theoretically simulated using the quasi-classical trajectory (QCT) method on the 3 A and 3 A potential energy surfaces (PESs). The reaction cross section is considered as the only scalar property in this work at four different collision energies. Furthermore the vector properties including two polarization-dependent differential cross sections (PDDCSs), the angular distributions of product’ rotational momentum are discussed at one fixed collision energy. Effects of reagents’ rotational excitation on the reaction do exist regularly.     

Theoretical study of stereodynamics for the reaction O(3P) +D2 (v=0, j=0) to OD+D and isotope effect

Quasi-classical trajectory (QCT) calculations have been performed to study the product polarization behaviours in the reaction O(³P) + D₂ (v= 0, j= 0)→OD + D. By running trajectories on the ³A′ and ³A″ potential energy surfaces (PESs), vector correlations such as the distributions of the polarization-dependent differential cross sections (PDDCSs), the angular distributions of P(θ_r) and P(ø_r) are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O(³P) + H₂ (v= 0, j= 0) → H + H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces: the isotope mass effect has stronger influence on P(θ_r) and PDDCSs of the ³A′ PES while the opposite on P(ø_r) of the ³A″ potential energy surface.     

Theoretical study of stereodynamics for the reaction O（3P）+D2（v= 0,j=0） → OD+D and isotope effect

Quasi-classical trajectory (QCT) calculations have been performed to study the product polarization behaviours in the reaction O(3P) + D2 (v = 0, j = 0) → OD + D. By running trajectories on the 3A and 3A potential energy surfaces (PESs), vector correlations such as the distributions of the polarization-dependent differential cross sections (PDDCSs), the angular distributions of P (θr) and P (φr) are presented. Isotope effect is discussed in this work by a comprehensive comparison with the reaction O(3P) + H2 (v = 0, j = 0) → H + H. Common characteristics as well as differences are discussed in product alignment and orientation for the two reactions. The isotope mass effect differs on the two potential energy surfaces: the isotope mass effect has stronger influence on P (θr) and PDDCSs of the 3A PES while the opposite on P (φr) of the 3A potential energy surface.