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RSC theoretical and computational chemistry series

CHAPTER 12. Ultracold Collisions of Molecules

Goulven Quéméner

Published Jan 1, 2017• 3 citations
Publisher

Abstract

This chapter deals with the theory of collisions between two ultracold particles with a special focus on molecules. It describes the general features of the scattering theory of two particles with internal structure, using a time-independent quantum formalism. It starts from the Schrodinger equation and introduces experimental observables such as the differential or integral cross-sections, and rate coefficients. Using a partial-wave expansion of the scattering wave function, the radial motion of the collision is described through a linear system of coupled equations, which is solved numerically. Using a matching procedure of the scattering wavefunction with its asymptotic form, the observables such as cross sections and rate coefficients are obtained from the extraction of the reactance, scattering and transition matrices. The example of the collision of two dipolar molecules in the presence of an electric field is presented, showing how dipolar interactions and collisions can be controlled.

DOI
10.1039/9781782626800-00579

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This chapter deals with the theory of collisions between two ultracold particles with a special focus on molecules. It describes the general features of the scattering theory of two particles with internal structure, using a time-independent quantum formalism. It starts from the Schrodinger equation and introduces experimental observables such as the differential or integral cross-sections, and rate coefficients. Using a partial-wave expansion of the scattering wave function, the radial motion of the collision is described through a linear system of coupled equations, which is solved numerically. Using a matching procedure of the scattering wavefunction with its asymptotic form, the observables such as cross sections and rate coefficients are obtained from the extraction of the reactance, scattering and transition matrices. The example of the collision of two dipolar molecules in the presence of an electric field is presented, showing how dipolar interactions and collisions can be controlled.
This paper deals with the theory of collisions between two ultracold particles with a special focus on molecules. It describes the general features of the scattering theory of two particles with internal structure, using a time-independent quantum formalism. It starts from the Schrödinger equation and introduces the experimental observables such as the differential or integral cross sections, and rate coefficients. Using a partial-wave expansion of the scattering wavefunction, the radial motion of the collision is described through a linear system of coupled equations, which is solved numerically. Using a matching procedure of the scattering wavefunction with its asymptotic form, the observables such as cross sections and rate coefficients are obtained from the extraction of the reactance, scattering and transition matrices. The example of the collision of two dipolar molecules in the presence of an electric field is presented, showing how dipolar interactions and collisions can be controlled.
Collisions between atoms and molecules govern how energy is exchanged and redistributed in the gas phase, underpinning phenomena from spectral line broadening and interstellar molecular excitation to the cooling and trapping of molecules. A quantitative account of these collisions requires connecting the theoretical description of the interaction between the collision partners to measurable quantities such as cross sections. However, scattering theory as presented in quantum mechanics textbooks does not readily translate into numerical methods. Here, we formulate the scattering problem in Dirac notation, as customary in present-day quantum mechanics courses, and show how to build a practical numerical framework from it. We derive the "coupled channel" representation of the scattering problem with correct asymptotic behaviour and introduce Numerov's method to obtain time-independent wavefunctions, from which we calculate cross sections, the observables measured in scattering experiments. Starting from single channel scattering, we build up to the realistic collision of a ground-state atom with a diatomic molecule.
We present a unified formalism for describing chemical reaction rates of trapped, ultracold molecules. This formalism reduces the scattering to its essential features, namely, a propagation of the reactant molecules through a gauntlet of long-range forces before they ultimately encounter one another, followed by a probability for the reaction to occur once they do. In this way, the electric-field dependence should be readily parametrized in terms of a pair of fitting parameters (along with a C6{C}_{6}C6​ coefficient) for each asymptotic value of partial-wave quantum numbers $|L,{M}_{L}\ensuremath{\rangle}$. From this, the electric-field dependence of the collision rates follows automatically. We present examples for reactive species, such as KRb, and nonreactive species, such as RbCs.
Because the de Broglie wavelength of ultracold molecules is very large, the cross sections for collisions of molecules at ultracold temperatures are always computed by the time-independent quantum scattering approach. Here, we report the first accurate time-dependent wave packet dynamics calculation for reactive scattering of ultracold molecules. Wave packet dynamics calculations can be applied to molecular systems with more dimensions and provide real-time information on the process of bond rearrangement and/or energy exchange in molecular collisions. Our work thus makes possible the extension of rigorous quantum calculations of ultracold reaction properties to polyatomic molecules and adds a new powerful tool for the study of ultracold chemistry.
Analytic expressions for the differential cross sections of ultracold atoms and molecules that scatter primarily due to dipolar interactions are derived within the first-order Born approximation and are shown to agree with the partial wave expansion. These cross sections are applied to the problem of cross-dimensional rethermalization. Strikingly, the rate of rethermalization can vary by as much as a factor of 2, depending on the orientation of the dipoles. Thus the anisotropic dipole-dipole interaction can have a significant effect even on the behavior of a nondegenerate ultracold gas.
Ultracold polar molecules have emerged as an exciting platform for experiments in quantum science, with many proposed applications seeking to leverage the existence of long-range dipolar interactions and the rich internal structure of long-lived states. However, the complexity of molecules also presents many experimental challenges. In this chapter, we review the experimental advances over the past two decades that have brought ultracold molecules under full quantum control. We focus on three key topics: control of ultracold molecular collisions, engineering dipolar interactions and nascent quantum simulations in optical lattices.