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Numerical simulation of the dynamics of a trapped molecular ion

Avazeh Hashemloo

Published Jan 1, 2016• 0 citations
OpenAlex

Abstract

This thesis explores the dynamics of a heteronuclear diatomic molecular ion, possessing a permanent electric dipole moment, µ, which is trapped in a linear Paul trap and can interact with an off-resonance laser field. To build our model we use the rigid-rotor approximation, where the dynamics of the molecular ion are limited to its translational and rotational motions of the center-of-mass. These dynamics are investigated by carrying out suitable numerical calculations. To introduce our numerical methods, we divide our research topic into two different subjects. First, we ignore the rotational dynamics of the ion by assuming µ = 0. By this assumption, the system resembles an atomic ion, which mainly exhibits translational motion for its center of the mass when exposed to an external trapping field. To study this translational behavior, we implement full-quantum numerical simulations, in which a wave function is attributed to the ion. Finally, we study the quantum dynamics of the mentioned wave packet and we compare our results with those obtained classically. In the latter case, we keep the permanent dipole moment of the ion and we study the probable effects of the interaction between the dipole moment and the trapping electric field, on both the translational and the rotational dynamics of the trapped molecular ion. In order to study these dynamics, we implement both classical and semi-classical numerical simulations. In the classical method, the rotational and the translational motions of the center of mass of the ion are obtained via classical equations of motion. On the other hand, in the semi-classical method, while the translational motion of the center-of-mass is still obtained classically, the rotation is treated full-quantum mechanically by considering the rotational wave function of the ion. In the semi-classical approach, we mainly study the probable couplings between the rotational states of the molecular ion, due to the interaction of the permanent dipole moment with the trapping electric field. In the end, we also present a semi-classical model, where the trapped molecular ion interacts with an off-resonance laser field.

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This thesis explores the dynamics of a heteronuclear diatomic molecular ion, possessing a permanent electric dipole moment, µ, which is trapped in a linear Paul trap and can interact with an off-resonance laser field. To build our model we use the rigid-rotor approximation, where the dynamics of the molecular ion are limited to its translational and rotational motions of the center-of-mass. These dynamics are investigated by carrying out suitable numerical calculations. To introduce our numerical methods, we divide our research topic into two different subjects. First, we ignore the rotational dynamics of the ion by assuming µ = 0. By this assumption, the system resembles an atomic ion, which mainly exhibits translational motion for its center of the mass when exposed to an external trapping field. To study this translational behavior, we implement full-quantum numerical simulations, in which a wave function is attributed to the ion. Finally, we study the quantum dynamics of the mentioned wave packet and we compare our results with those obtained classically. In the latter case, we keep the permanent dipole moment of the ion and we study the probable effects of the interaction between the dipole moment and the trapping electric field, on both the translational and the rotational dynamics of the trapped molecular ion. In order to study these dynamics, we implement both classical and semi-classical numerical simulations. In the classical method, the rotational and the translational motions of the center of mass of the ion are obtained via classical equations of motion. On the other hand, in the semi-classical method, while the translational motion of the center-of-mass is still obtained classically, the rotation is treated full-quantum mechanically by considering the rotational wave function of the ion. In the semi-classical approach, we mainly study the probable couplings between the rotational states of the molecular ion, due to the interaction of the permanent dipole moment with the trapping electric field. In the end, we also present a semi-classical model, where the trapped molecular ion interacts with an off-resonance laser field.
We present models for a heteronuclear diatomic molecular ion in a linear Paul trap in a rigid-rotor approximation, one purely classical and the other where the center-of-mass motion is treated classically, while rotational motion is quantized. We study the rotational dynamics and their influence on the motion of the center-of-mass, in the presence of the coupling between the permanent dipole moment of the ion and the trapping electric field. We show that the presence of the permanent dipole moment affects the trajectory of the ion and that it departs from the Mathieu equation solution found for atomic ions. For the case of quantum rotations, we also evidence the effect of the above-mentioned coupling on the rotational states of the ion.
Using numerical simulations of the time-dependent Schrödinger equation, we study the full quantum dynamics of the motion of an atomic ion in a linear Paul trap. Such a trap is based on a time-varying, periodic electric field and hence corresponds to a time-dependent potential for the ion, which we model exactly. We compare the center-of-mass motion with that obtained from classical equations of motion, as well as to results based on a time-independent effective potential. We also study the oscillations of the width of the ion’s wave packet, including close to the border between stable (bounded) and unstable (unbounded) trajectories. Our results confirm that the center-of-mass motion always follows the classical trajectory, that the width of the wave packet is bounded for trapping within the stability region, and therefore that the classical trapping criterion is fully applicable to quantum motion.
Abstract We discuss the trapping of heteronuclear diatomic molecules prepared in their electronic and vibrational ground states. We tune and shape the trapping potential for bosonic polar molecules in superpositions of rotational states by dressing rotational excitations with a static sextupole electric field. The translational motion of a molecule is treated classically. We examine the Hamiltonian which governs the center of mass dynamics. The effective potential has a global minimum that provides the trapping ability of this trap. The first term of its Taylor series expansion, corresponding to the quadratic Stark shifts, results in the integrable potential. In terms of cylindrical coordinates the center of mass Hamiltonian splits into axial and radial parts. Corresponding trajectories are parameterized by elliptic functions. At low electric fields, the non-approximated Hamiltonian is treated as a small perturbation of the mentioned integrable system described by Kolmogorov–Arnold–Moser theory. The applicability of this approximation is discussed and illustrated using the Poincaré cross-section method. We present results of numerical simulations illustrating the trapping and confinement of a polar molecule in the trap.
We investigate rotational state changes in a single collision of diatomic molecular ions, polar or apolar, with an atomic ion. Rotational state changes may occur since the angular degree of freedom of the molecular ions interacts with the electric field due to the atomic ion. Thanks to the very different time and energy scales of translational and rotational motion, we may treat the collision classically and describe only the rotations quantum mechanically. We first investigate a number of example systems numerically and then derive closed-form approximations for the rotational excitation per collision, depending on the scattering energy and the molecular parameters. These findings provide the basis for estimating the accumulated rotational excitation in sympathetic cooling of molecular ions by laser-cooled atomic ions [arXiv:2410.22458 ] which involves many single collisions.
We have developed an efficient computational scheme for integration of the classical Hamilton equations describing the ion dynamics confined in the radio-frequency field of the Paul trap. It has permitted a quantitative treatment of cold atom-ion resonant collisions in hybrid atom-ion traps with taking into account unremovable ion micromotion caused by the radio-frequency fields (V.S. Melezhik et. al., Phys. Rev. A100, 063406 (2019)). The important element of the hybrid atom-ion systems is the electromagnetic Paul trap confining the charged ion. The oscillating motion of the confined ion is defined by two frequencies of the Paul trap. It is the frequency of the order of 100 kHz due to the constant electric field and the radio-frequency of about 1-2 MHz defined by the alternating electromagnetic field of the ion trap. The necessity to accurately treat the ion motion in the combined field with two time scales defined by these two very different frequencies has demanded to develop the stable computational scheme for integration of the classical Hamilton equations for the ion motion. Moreover, the scheme must be stable on rather long time-interval of the ion collision with the cold atom ∼ 10 × 2/ defined by the atomic trap frequency ∼ 10 kHz and in the moment of the atom-ion collision when the Hamilton equations are strongly coupled. The developed numerical method takes into account all these features of the problem and makes it possible to integrate the system of coupled quantum-semiclassical equations with the necessary accuracy and quantitatively describes the processes of atomic-ion collisions in hybrid traps, including resonance effects.
We study the translational motions of homonuclear diatomic molecules prepared in their 3Σ electronic states, deeply bound vibrational states, and rotational states of well-defined parity. The trapping potential arises due to the interaction of the total spin of electrons and orbital angular momentum of nuclei with the trap's quadrupole magnetic field. The translational motion of a molecule is treated classically. We examine the Hamilton equations that govern the center-of-mass dynamics both numerically and analytically. Using data of a hydrogen molecule at the ground vibrational state, we present global dynamics using the Poincaré section method and various types of trajectories: periodic, quasiperiodic, and chaotic. We prove that the Hamiltonian system governing this motion is non-integrable. The particle's orbits are confined to a bound region of space that grows with energy, but for small energies (<1.8 K), the motion is restricted to a processing chamber (a few centimeters). Solutions of equations of motion occurring on the symmetry axis and the horizontal plane are expressed in terms of Jacobi elliptic functions.