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

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 ...

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 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...

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

State-to-state transition probabilities for time-dependent Hamiltonians using complex absorbing potentials

Abstract. Earlier work has derived a new expression for the time-independent scattering probability for time-dependent Hamiltonians for cases where the motion is free at infinitely large times. Here we introduce a new technique which provides an efficient numerical algorithm for the calculation of multiphoton event probabilities based on using complex absorbing potentials along the scattering c...