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arXiv:1410.3849 · New Journal of Physics

Hyperfine structure of the hydroxyl free radical (OH) in electric and magnetic fields

Kenji Maeda, Michael L Wall, Lincoln D. Carr

Published Apr 22, 2015• 31 citations
arXivHTMLPDF

Abstract

We investigate single-particle energy spectra of the hydroxyl free radical (OH) in the lowest electronic and rovibrational level under combined static electric and magnetic fields, as an example of heteronuclear polar diatomic molecules. In addition to the fine-structure interactions, the hyperfine interactions and centrifugal distortion effects are taken into account to yield the zero-field spectrum of the lowest 2 Π 3 / 2 manifold to an accuracy of less than 2 kHz. We also examine level crossings and repulsions in the hyperfine structure induced by applied electric and magnetic fields. Compared to previous work, we found more than 10% reduction of the magnetic fields at level repulsions in the Zeeman spectrum subjected to a perpendicular electric field. In addition, we find new level repulsions, which we call Stark-induced hyperfine level repulsions, that require both an electric field and hyperfine structure. It is important to take into account hyperfine structure when we investigate physics of OH molecules at micro-Kelvin temperatures and below.

DOI
10.1088/1367-2630/17/4/045014

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We investigate single-particle energy spectra of the hydroxyl free radical (OH) in the lowest electronic and rovibrational level under combined static electric and magnetic fields, as an example of heteronuclear polar diatomic molecules. In addition to the fine-structure interactions, the hyperfine interactions and centrifugal distortion effects are taken into account to yield the zero-field spectrum of the lowest 2 Π 3 / 2 manifold to an accuracy of less than 2 kHz. We also examine level crossings and repulsions in the hyperfine structure induced by applied electric and magnetic fields. Compared to previous work, we found more than 10% reduction of the magnetic fields at level repulsions in the Zeeman spectrum subjected to a perpendicular electric field. In addition, we find new level repulsions, which we call Stark-induced hyperfine level repulsions, that require both an electric field and hyperfine structure. It is important to take into account hyperfine structure when we investigate physics of OH molecules at micro-Kelvin temperatures and below.
The hydroxyl radical (the OH molecule) carries both electric and magnetic dipole moments and, as a diatomic molecule, admits a comparatively simple and accurate model. This makes it a natural quantum probe for the joint estimation of electric and magnetic fields. Here we study simultaneous estimation of both fields using the tools of multiparameter quantum estimation theory, explicitly accounting for the performance loss caused by measurement incompatibility. We analyze and optimize both stationary and dynamical estimation strategies. In the stationary regime we consider ground and thermal states of the Stark-Zeeman Hamiltonian and identify optimal operating points. For thermal probes we find a nontrivial multiparameter effect: Increasing the temperature can reduce the overall estimation error by weakening parameter correlations. In the dynamical regime we study both pure and thermal initial states, illustrating nontrivial manifestations of incompatibility for mixed probes. Finally, we show that an optimal sequential control protocol can overcome limitations due to noncommutativity, and we assess its robustness in the multiparameter setting.
Inelastic collisions are observed between magnetically trapped neutral hydroxyl (OH•) radicals at a temperature of 45 mK in the presence of an electric field. The collision rate is measured over a range of electric fields from 0.2 to 10 kV/cm. However, the two-body collision rates must be deconvolved from a novel electric-field induced non-adiabatic single particle loss, which arises from Landau–Zener crossings between energy surfaces at the plane where the electric field vector is transverse to the trapping magnetic field. The observed inelastic collision rate follows an approximate quadratic power law in the effective dipole moment.
Inelastic collisions are observed between magnetically trapped neutral hydroxyl (OH•) radicals at a temperature of 45 mK in the presence of an electric field. The collision rate is measured over a range of electric fields from 0.2 to 10 kV/cm. However, the two-body collision rates must be deconvolved from a novel electric-field induced non-adiabatic single particle loss, which arises from Landau–Zener crossings between energy surfaces at the plane where the electric field vector is transverse to the trapping magnetic field. The observed inelastic collision rate follows an approximate quadratic power law in the effective dipole moment.
We investigate the energy levels of heteronuclear alkali-metal dimers in levels correlating with the lowest rotational level of the ground electronic state, which are important in efforts to produce ground-state ultracold molecules. We use density-functional theory to calculate nuclear quadrupole and magnetic coupling constants for KRb and RbCs and explore the hyperfine structure in the presence of electric and magnetic fields. For nonrotating states, the zero-field splittings are dominated by the electron-mediated part of the nuclear spin-spin coupling. They are a few kilohertz for KRb isotopologs and a few tens of kilohertz for RbCs isotopologs.
We have calculated elastic and state-resolved inelastic cross sections for cold and ultracold collisions in the $\mathrm{Rb}(^{1}S)+\mathrm{O}\mathrm{H}(^{2}\ensuremath{\Pi}_{3∕2})$ system, including fine-structure and hyperfine effects. We have developed a set of five potential energy surfaces for $\mathrm{Rb}\text{\ensuremath{-}}\mathrm{O}\mathrm{H}(^{2}\ensuremath{\Pi})$ from high-level ab initio electronic structure calculations, which exhibit conical intersections between covalent and ion-pair states. The surfaces are transformed to a quasidiabatic representation. The collision problem is expanded in a set of channels suitable for handling the system in the presence of electric and/or magnetic fields, although we consider the zero-field limit in this work. Because of the large number of scattering channels involved, we propose and make use of suitable approximations. To account for the hyperfine structure of both collision partners in the short-range region we develop a frame-transformation procedure which includes most of the hyperfine Hamiltonian. Scattering cross sections on the order of ${10}^{\ensuremath{-}13}\phantom{\rule{0.3em}{0ex}}{\mathrm{cm}}^{2}$ are predicted for temperatures typical of Stark decelerators. We conclude that spin orientation of the partners is completely disrupted during the collision. Implications for both sympathetic cooling of OH molecules in an environment of ultracold Rb atoms and experimental observability of the collisions are discussed.
A quantum model for calculating the combined Stark and Zeeman effects of simultaneously applied electric and magnetic fields is presented. Our focus here is on atoms with hyperfine structure, such as Cesium. Matrix representations of the Stark, Zeeman, and hyperfine interaction operators are constructed using angular momentum theory and spherical tensor algebra. Matrix elements are evaluated in order to determine the energy-level dependence on the applied fields and reveal intriguing state dynamics in both parallel and orthogonal electric and magnetic fields. The fundamental physics is relevant for an advanced undergraduate or graduate quantum mechanics course.