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Rotational dynamics of a diatomic molecular ion in a Paul trap
Umeå University, Faculty of Science and Technology, Department of Physics.
Umeå University, Faculty of Science and Technology, Department of Physics.ORCID iD: 0000-0003-3096-1972
2015 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 143, 204308Article in journal (Refereed) Published
Abstract [en]

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 influenceon 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.

Place, publisher, year, edition, pages
2015. Vol. 143, 204308
National Category
Atom and Molecular Physics and Optics
Identifiers
URN: urn:nbn:se:umu:diva-111920DOI: 10.1063/1.4936425ISI: 000366319700019PubMedID: 26627960OAI: oai:DiVA.org:umu-111920DiVA: diva2:874156
Funder
Swedish National Infrastructure for Computing (SNIC), 2014/1-305
Available from: 2015-11-25 Created: 2015-11-25 Last updated: 2017-12-01Bibliographically approved
In thesis
1. Numerical simulation of the dynamics of a trapped molecular ion
Open this publication in new window or tab >>Numerical simulation of the dynamics of a trapped molecular ion
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

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.

Place, publisher, year, edition, pages
Umeå: Umeå universitet, 2016. 72 p.
Keyword
diatomic molecular ion, linear Paul trap, rigid rotor, quantum rotational dynamics, wave-packet dynamics, time-dependent Schrödinger equation, stability
National Category
Atom and Molecular Physics and Optics
Identifiers
urn:nbn:se:umu:diva-118899 (URN)978-91-7601-448-6 (ISBN)
Public defence
2016-04-28, N420, Naturvetarhuset, Umeå University, Umeå, 13:00 (English)
Opponent
Supervisors
Available from: 2016-04-07 Created: 2016-04-06 Last updated: 2016-04-20Bibliographically approved

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