Py3BR: A software for computing atomic three‐body recombination rates

Abstract

The three‐body recombination reaction, or ternary association, is a termolecular reaction leading to a molecule after a three‐body encounter that plays a vital role in many relevant scenarios in chemical physics. Here, we introduce the Python 3‐Body Recombination program, which is dedicated to the computation of atomic three‐body recombination rate coefficients. The software is based on a classical trajectory approach in hyperspherical coordinates after mapping the three‐body problem as a single particle in a higher‐dimensional space. This theoretical approach is fully general and applicable to any ion‐atom‐atom or atom‐atom‐atom three‐body process. The predictive power of the methodology has been tested in several different experimental scenarios, reaching a good description of every system. The code structure is presented alongside examples and tests to ensure the software's capacity. In addition, the performance of the software after parallelization is shown.

Stereodynamics effects on van der Waals molecule formation through three-body recombination

“…[22,25]. This reaction has been previously reported and studied [22,25]. In brief, the three-body recombination rate coefficient shows two distinctive trends as a function of the collision energy, showing a threshold energy ∼ 20 K, which is the binding energy of the main product state (PHe).…”

“…2, using the same pair-wise potentials as in Refs. [22,25]. This reaction has been previously reported and studied [22,25].…”

“…The classical trajectory calculations in hyperspherical coordinates have been previously introduced in Refs. [1,21,24,25], and here we expose the approach briefly. The main idea is to map a three-body problem as a single particle in a 6-dimensional space, and hence, it is possible to specify any atomic arrangement in a 6-D space as…”