Dynamical properties of S(³P) + HD reaction on 1³A″state and their quantum wavepacket calculation

Abstract

The time-dependent wavepacket method is used to study the reaction dynamics of S( 3 P) 1 HD (v 5 0, 1, 2) on the adiabatic 1 3 A 00 potential energy surface constructed by Han and coworkers [J. Chem. Phys. 2012, 136, 094308]. The reaction probabilities and integral cross sections as a function of collision energy are obtained and discussed. The results calculated by using the CC and the CS approximation have been compared, which suggests that for this direct abstraction reaction, the cheaper CS approximation calculation is valid enough in the quantum calculation. The investigation also shows that the reaction probabilities and integral cross sections tend to increase with collision energy. By analyzing the v-dependent behavior of the integral cross sections, the significant effect of the vibrational excitation of HD is found. Also found in the calculation is a significant resonance feature in the reaction probabilities versus collision energy.

Exploring the reaction dynamics of O(3P)+ (X2)→OH+(X3Σ−)+ H(2S) reaction with time‐dependent wave packet method

“…And for the same collision energy, the ICSs of different vibrational quantum number have little differences. As we know, the increasing of the reagent vibrational quantum number can increase the total energy of the reaction system, which can increase the ICS of He + , , S + HD . However, for the title reaction, the reaction has not been promoted with the reagent vibration energies increasing.…”

“…As we all know, some reactions, such as He + , N + , H/D + , S + HD/ are influenced by the reactants vibrational and rotational level changing. Sahoo et al explored reactive scattering problem of the D + + in various initial states, which used a coupled three‐dimensional time‐dependent wave packet formalism in hyperspherical coordinates.…”

The quantum dynamics of the reactions N+H2(HD,D2) and their vibrational excitation effect

“…This phenomenon can be attributed to the asymmetric location of the center‐of‐mass of the HD diatom. The crucial effect of the mass asymmetry on the dynamics properties of the A+BC reactive systems has been discussed in the literature in more detail and the basic concepts drawn from these studies can be applied to the N( 4 S)+HD reaction. The geometry of the NHD system is shown in Figure .…”

The validities of centrifugal sudden approximations in chemical reaction dynamics

“…Subsequent quantum wave packet scattering calculation on H + FCl also revealed the importance of the inclusion of CC in computing the total reaction probability and the integral cross section. Study on S( 3 P) + HD verified that the CS approximation is effective for the direct abstraction reaction. Very recent study on N + H 2 (HD,D 2 ) demonstrated that the cheaper CS approximation has done well for this reactive system.…”