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arXiv:1906.06960 · Physical Review A

Complex collisions of ultracold molecules: A toy model

Jia Yao, Cooper A. Johnson, Nirav P. Mehta, Kaden R. A. Hazzard

Published Nov 10, 2021• 1 citation
arXivHTMLPDF

Abstract

We introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system and argue that it offers lessons for real molecular collisions in three dimensions. We analyze the distribution of the adiabatic potentials in the hyperspherical coordinate representation as well as the distribution of near-threshold four-body bound states, systematically studying the effects of molecular properties, such as interaction strength, interaction range, and atomic mass. It is found that the adiabatic potential's nearest-neighbor energy level distribution transitions from significant level repulsion characteristic of chaos (Brody distribution) to nonchaotic (Poisson distribution) as the two molecules are separated. For the near-threshold four-atom bound states, the case where all atoms have equal masses shows a Poissonian spacing distribution, while the unequal-mass system exhibits significant level repulsion characterized by a nonzero Brody parameter. We derive a semiclassical formula for the density of states and extract from it simple scaling laws with potential depth and range. We find good agreement between the semiclassical predictions for the density of states and the full quantum mechanical calculations.

DOI
10.1103/physreva.104.053311

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We introduce a model to study the collisions of two ultracold diatomic molecules in one dimension interacting via pairwise potentials. We present results for this system and argue that it offers lessons for real molecular collisions in three dimensions. We analyze the distribution of the adiabatic potentials in the hyperspherical coordinate representation as well as the distribution of near-threshold four-body bound states, systematically studying the effects of molecular properties, such as interaction strength, interaction range, and atomic mass. It is found that the adiabatic potential's nearest-neighbor energy level distribution transitions from significant level repulsion characteristic of chaos (Brody distribution) to nonchaotic (Poisson distribution) as the two molecules are separated. For the near-threshold four-atom bound states, the case where all atoms have equal masses shows a Poissonian spacing distribution, while the unequal-mass system exhibits significant level repulsion characterized by a nonzero Brody parameter. We derive a semiclassical formula for the density of states and extract from it simple scaling laws with potential depth and range. We find good agreement between the semiclassical predictions for the density of states and the full quantum mechanical calculations.
A fundamental question in the study of chemical reactions is how reactions proceed at a collision energy close to absolute zero. This question is no longer hypothetical: quantum degenerate gases of atoms and molecules can now be created at temperatures lower than a few tens of nanoKelvin. In this work we consider the benchmark ultracold reaction between, the most-celebrated ultracold molecule, KRb and K. For the first time we map out an accurate ab initio ground state potential energy surface of the KRbK complex in full dimensionality and report numerically exact quantum-mechanical reaction dynamics. The distribution of rotationally resolved rates is shown to be Poissonian. An analysis of the hyperspherical adiabatic potential curves explains this statistical character revealing a chaotic distribution for the short-range collision complex that plays a key role in governing the reaction outcome. We compare this with a lighter system with a smaller density of states (here the LiYbLi trimer) which displays random, and not chaotic, behavior.
We study three-body recombination in two dimensions for systems interacting via short-range two-body interactions in the regime of large scattering lengths. Using the adiabatic hyperspherical representation, we derive semianalytical formulas for three-body recombination in both weakly and deeply bound diatom states. Our results demonstrate the importance of long-range corrections to the three-body potentials by showing how they alter the low-energy and scattering-length dependence of the recombination rate for both bosonic and fermionic systems, which exhibit suppressed recombination if compared to the three-dimensional case. We verify these results through numerical calculations of recombination for systems with finite-range interactions and supporting a few two-body bound states. We also study finite-range effects for the energies of the universal three-identical-bosons states and find a slow approach to universal predictions as a function of the scattering length.
Abstract A fundamental question in the study of chemical reactions is how reactions proceed at a collision energy close to absolute zero. This question is no longer hypothetical: quantum degenerate gases of atoms and molecules can now be created at temperatures lower than a few tens of nanokelvin. Here we consider the benchmark ultracold reaction between, the most-celebrated ultracold molecule, KRb and K. We map out an accurate ab initio ground-state potential energy surface of the K 2 Rb complex in full dimensionality and report numerically-exact quantum-mechanical reaction dynamics. The distribution of rotationally resolved rates is shown to be Poissonian. An analysis of the hyperspherical adiabatic potential curves explains this statistical character revealing a chaotic distribution for the short-range collision complex that plays a key role in governing the reaction outcome.
We explore the three-body problem in two dimensions using the adiabatic hyperspherical representation. We develop the main equations in terms of democratic hyperangular coordinates and determine several symmetry properties and boundary conditions for both interacting and noninteracting solutions. From the analysis of the three-body effective potentials, we determine the threshold laws for low-energy three-body recombination, collision-induced dissociation, as well as inelastic atom-diatom collisions in two dimensions. Our results show that the hyperspherical representation can offer a simple and conceptually clear physical picture for three-body process in two dimensions which is also suitable for calculations using finite-range two-body interactions supporting a number of bound states.
Ultracold atoms and molecules provide an unprecedented view into the role of quantum effects in chemical reactions. However, these same quantum effects make ultracold chemical reactions notoriously difficult to simulate. Contrary to conventional wisdom that ultracold systems necessitate quantum approaches, with classical mechanics offering a rough approximation at best, the past three decades have seen an explosion in classical, quasiclassical, and semiclassical approaches that yield near-exact results for ultracold systems─including in cases where today's quantum methods would be computationally intractable. This review illustrates the power of these approaches with 30 years' worth of numerical and experimental evidence. The review provides a comprehensive account of the successes of universal classical post-threshold laws for low-energy atomic and molecular scattering systems, as well as the cutting edge in quasiclassical approaches that unravel the ongoing controversy surrounding long-lived collision complex lifetimes in ultracold collisions. Special attention is placed on atomic systems where classical scaling laws hold directly at zero Kelvin, which underline the predictive power classical methods can offer even in the most extreme quantum chemical environments. The review culminates with a discussion of broader implications for classically inspired approaches to prototypically quantum chemistry in the second quantum revolution.
We examine a dipolar-gas model to address fundamental issues regarding the correspondence between classical chaos and quantum observations in ultracold dipolar collisions. The theoretical model consists of a short-range Lennard-Jones potential well with an anisotropic, long-range dipole-dipole interaction between two atoms. Both the classical and quantum dynamics are explored for the same Hamiltonian of the system. The classical chaotic scattering is revealed by the fractals developed in the scattering function (defined as the final atom separation as a function of initial conditions), while the quantum chaotic features lead to the repulsion of the eigenphases from the corresponding quantum S matrix. The nearest-eigenphase-spacing statistics have an intermediate behavior between the Poisson and the Wigner-Dyson distributions. The character of the distribution can be controlled by changing an effective Planck constant or the dipole moment. The degree of quantum chaos shows a good correspondence with the overall average of the classical scattering function. The results presented here also provide helpful insights for understanding the role of the inherent dipole-dipole interaction in the currently ongoing experiments on ultracold collisions of highly magnetic atoms.