Improved techniques for outgoing wave variational principle calculations of converged state-to-state transition probabilities for chemical reactions

15 October 1991

journal article
Published by AIP Publishing in The Journal of Chemical Physics

Vol. 95 (8) , 5930-5939
https://doi.org/10.1063/1.461614

Abstract

We present improved techniques and well-optimized basis sets for application of the outgoing wave variational principle to calculate converged quantum mechanical reaction probabilities, and we illustrate them with calculations for the reactions D+H2→HD+H with total angular momentum J=3 and F+H2→HF+H with J=0 and 3. The optimization involves the choice of distortion potential, the grid for calculating half-integrated Green’s functions, the placement, width, and number of primitive distributed Gaussians, and the computationally most efficient partition between dynamically adapted and primitive basis functions. We present benchmark calculations with 224–1064 channels.

Keywords

This publication has 52 references indexed in Scilit:

Direct calculation of the reactive transition matrix by ℒ2 quantum mechanical variational methods with complex boundary conditions
The Journal of Chemical Physics, 1989
Comparison of classical simulations of the H + H2 reaction to accurate quantum mechanical state-to-state partial cross sections with total angular momenta J = 0-4 and to experiment for all J
Journal of the American Chemical Society, 1989
Converged quantum mechanical calculation of the product vibration-rotation state distribution of the hydrogen atom + para-hydrogen reaction
The Journal of Physical Chemistry, 1988
Quantum Mechanical Calculations of Vibrational Population Inversion in Chemical Reactions: Numerically Exact $L^{2}$ -Amplitude-Density Study of the $H_{2}$ Br Reactive System
Physical Review Letters, 1988
Quantum mechanical algebraic variational methods for inelastic and reactive molecular collisions
The Journal of Physical Chemistry, 1988
Effect of orbital and rotational angular momentum averaging on branching ratios of dynamical resonances in the reaction H+p-H2→o-H2+H
Chemical Physics Letters, 1988
ℒ2 amplitude density method for multichannel inelastic and rearrangement collisions
The Journal of Chemical Physics, 1988
Variational basis-set calculations of accurate quantum mechanical reaction probabilities
The Journal of Physical Chemistry, 1987
Accurate quantum mechanical reaction probabilities for the reaction O+H2→OH+H
The Journal of Chemical Physics, 1987
.SCRIPTL.2 solution of the quantum mechanical reactive scattering problem. The threshold energy for D + H2(v = 1) .fwdarw. HD + H
The Journal of Physical Chemistry, 1986