State-to-state quantum dynamics of N( ² D) + HD ( υ = 0, j = 0) reaction

Abstract

The N( 2 D) + HD (v = 0, j = 0) reaction has been studied by a quantum time-dependent wave packet approach with a second-order split operator on the potential energy surface of Li et al. (Li Y, Yuan J, Chen M, Ma F and Sun M J. Comput. Chem. 34 1686). The rovibrationally resolved reaction probability, vibrationally integral cross section, and differential cross section of the NH + D and ND + H channel are investigated at the state-to-state level of theory. The experimental data of the thermal rate constant of two output channels is very scare, but the sum of the two output channels is in excellent agreement with the experimental data which was reported by Umemoto et al. It may imply that the thermal rate constants of the two output channels are accurate and reliable.

State-to-state dynamics of reactions H + DH’(ν = 0,j = 0) → HH’(ν’,j’) + D/HD(ν’,j’) + H’ with time-dependent quantum wave packet method*

“…This code has been successfully applied to many studies on the state-to-state dynamics properties of A + BC system. [36][37][38][39][40][41][42][43] The main idea of this method is as follows. The Hamiltonian of the title reaction is defined in the body-fixed (BF) reactant Jacobi coordinates.…”

“…These results show that the calculation accuracy is high and the calculation speed is fast, which solves the time-consuming and memory limitation problems that have troubled researchers for a long time due to the large amount of state-to-state quantum calculation. So far, this code has been successfully used to study the quantum state-to-state dynamics of O( 3 P) + HD, [36] S + H 2 , [37] N + H 2 , [38] N + HD, [39] F + HO, [40] D + ND [41] reactions.…”

State-to-state dynamics of ${\rm{F}}({}^{2}{\rm{P}})+{\rm{HO}}({}^{2}{\rm{\Pi }})\to {\rm{O}}({}^{3}{\rm{P}})+{\rm{HF}}({}^{1}{\rm{\Sigma }}^{+})$ reaction on ${1}^{3}{{\rm{A}}}^{\prime\prime}$ potential energy surface

“…Using this method, the quantum state-to-state dynamics of many reactions has been successfully studied and a large amount of valuable information has been obtained. [30][31][32][33] In the present work, we carry out the state-to-state calculations for all angular momentum Js values up to 140 to converge differential cross sections of the title reaction for collision energies up to 0.80 eV. To insure convergence of scattering results, extensive tests have been carried out to determine the optimal parameters, which are summarized in Table 1.…”