Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments

State-to-state reaction probabilities for H- + Hz, D2 collisions

The potential energy surfaces for the ground and low-lying excited states of the H; system are calculated by means of the diatomics-in-molecule (DIM) method. State-to-state reaction probabilities for rearrangement in H-+HZ, D, collisions are calculated by the S matrix Kohn variational method in the discrete variable representation for the collinear configuration, and the results for H+ D, colli...

Quantum state-to-state reaction probabilities for the H1H2O ̃H21OH reaction in six dimensions

A time-dependent wave packet method has been employed to calculate the state-to-state reaction probability for the H1H2O~0,0,0!→H2~v1 , j1!1OH~v2 , j2! reaction for J50 and initial nonrotating H2O on the modified Schatz–Elgersman potential energy surface in full six dimensions ~6D!. Starting from a wave packet for an atom–triatom asymptotic state in atom–triatom Jacobi coordinates, we transfer ...

State-to-state reaction probabilities within the quantum transition state framework.

Rigorous quantum dynamics calculations of reaction rates and initial state-selected reaction probabilities of polyatomic reactions can be efficiently performed within the quantum transition state concept employing flux correlation functions and wave packet propagation utilizing the multi-configurational time-dependent Hartree approach. Here, analytical formulas and a numerical scheme extending ...

State-to-state reaction probabilities using bond coordinates: Application to the Li+HF(v,j) collision

Time-dependent wave packet state-to-state dynamics of H/D + HCl/DCl reactions.

The H/D + HCl/DCl (v(0) = 0, j(0) = 0) reactions were investigated in the gas phase using the reactant coordinate based time-dependent wave packet method on the BW2 PES [W. Bian and H.-J. Werner, J. Chem. Phys. 112, 220 (2000)]. The total and state-to-state integral and differential cross sections of both the abstraction and the exchange channels were reported over the energy range from thresho...