Extraction of state-to-state reactive scattering attributes from wave packet in reactant Jacobi coordinates

Abstract

The S-matrix for a scattering system provides the most detailed information about the dynamics. In this work, we discuss the calculation of S-matrix elements for the A + BC→ AB+ C, AC+ B type reaction. Two methods for extracting S-matrix elements from a single wave packet in reactant Jacobi coordinates are reviewed and compared. Both methods are capable of extracting the state-to-state attributes for both product channels from a single wave packet propagation. It is shown through the examples of H + HD, Cl+ H 2 , and H + HCl reactions that such reactant coordinate based methods are easy to implement, numerically efficient, and accurate. Additional efficiency can be gained by the use of a L-shaped grid with two-dimensional fast Fourier transform.

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model

“…On the other hand, the action of the radial KEOs was evaluated using the sine fast Fourier transform (FFT). 22 An L-shaped grid 23,24 was applied to achieve better numerical efficiency. Finally, the action of the potential energy operator was evaluated on the grid.…”

State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface

“…In our calculations an L-shaped 37,38 grid, indexed a r and a R , was used for the radial degrees of freedom, to achieve better numerical efficiency. The parity-adapted angular FBR basis is defined as:…”

“…Here, we used a reactant coordinate based method, 38,47 in which one can extract state-to-state S-matrix elements for the product channel HF + Cl from a single wave packet. The essence is to carry out the projection in the intermediate coordinates (R 0 , r, g), where R 0 is the product channel specific radial Jacobi coordinate between the Cl and HF.…”

A new potential energy surface for the H2S system and dynamics study on the S(1D) + H2(X1Σg+) reaction

“…The TDWP method is a powerful tool with which to study reaction dynamics and has been applied in our previous studies373839. In this paper, the TDWP method is introduced in brief, and more details can be found in the relevant literature4041. In the body fixed representation, the reactant Jacobi coordinates are used.…”