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arXiv:2403.04572

Quantum theory of molecular orientation

Victor V. Albert, Eric Kubischta, Mikhail Lemeshko, Lee R. Liu

Published Mar 7, 2024• 0 citations
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Abstract

We formulate a quantum phase space for rotational and nuclear-spin states of rigid molecules. For each nuclear spin isomer, we re-derive the isomer's admissible angular momentum states from molecular geometry and nuclear-spin data, introduce its angular position states using quantization theory, and develop a generalized Fourier transform converting between the two. We classify molecules into three types -- asymmetric, rotationally symmetric, and perrotationally symmetric -- with the last type having no macroscopic analogue due to nuclear-spin statistics constraints. We discuss two general features in perrotationally symmetric state spaces that are Hamiltonian-independent and induced solely by symmetry and spin statistics. First, we quantify when and how an isomer's state space is completely rotation-spin entangled, meaning that it does not admit any separable states. Second, we identify isomers whose position states house an internal pseudo-spin or "fiber" degree of freedom, and the fiber's Berry phase or matrix after adiabatic changes in position yields naturally robust operations, akin to braiding anyonic quasiparticles or realizing fault-tolerant quantum gates. We outline how the fiber can be used as a quantum error-correcting code and discuss scenarios where these features can be experimentally probed

DOI
10.48550/arxiv.2403.04572

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We formulate a quantum phase space for rotational and nuclear-spin states of rigid molecules. For each nuclear spin isomer, we re-derive the isomer's admissible angular momentum states from molecular geometry and nuclear-spin data, introduce its angular position states using quantization theory, and develop a generalized Fourier transform converting between the two. We classify molecules into three types -- asymmetric, rotationally symmetric, and perrotationally symmetric -- with the last type having no macroscopic analogue due to nuclear-spin statistics constraints. We discuss two general features in perrotationally symmetric state spaces that are Hamiltonian-independent and induced solely by symmetry and spin statistics. First, we quantify when and how an isomer's state space is completely rotation-spin entangled, meaning that it does not admit any separable states. Second, we identify isomers whose position states house an internal pseudo-spin or "fiber" degree of freedom, and the fiber's Berry phase or matrix after adiabatic changes in position yields naturally robust operations, akin to braiding anyonic quasiparticles or realizing fault-tolerant quantum gates. We outline how the fiber can be used as a quantum error-correcting code and discuss scenarios where these features can be experimentally probed
We construct quantum error-correcting codes that embed a finite-dimensional code space in the infinitedimensional Hilbert space of rotational states of a rigid body.These codes, which protect against both drift in the body's orientation and small changes in its angular momentum, may be well suited for robust storage and coherent processing of quantum information using rotational states of a polyatomic molecule.Extensions of such codes to rigid bodies with a symmetry axis are compatible with rotational states of diatomic molecules as well as nuclear states of molecules and atoms.We also describe codes associated with general non-Abelian groups and develop orthogonality relations for coset spaces, laying the groundwork for quantum information processing with exotic configuration spaces.
The separation of the dynamics of the quantum many-body systems into the overall rotation and internal motions leads to their quantization in rotating frames. Whereas the rotating body frame is unique for a rigid body, there is a great degree of freedom for choosing a body frame for a general rotating and vibrating N-particle system. This, in turn, implies the need to study many-body systems for a class of body frames.The concept of vibrational coordinates and of rotational coordinates is particularly clear for the case of a triatomic molecule: three particles form a single plane, in which the molecule vibrates, and at the same time the molecular plane rotates in the space-fixed frame of reference. The overall molecular rotation is made explicit by means of an orthogonal transformation, which brings the space-fixed into the body-fixed axes. The direction perpendicular to the molecular plane uniquely determines one of the three axes of the frame. Rotation about this direction will change the position of the axes in the molecular plane, in fact the axis system. It is already intuitively clear that this axis transformation will not affect the vibrational portion of the kinetic energy operator. The other parts of the kinetic energy, the rotational part and the rotation-vibration coupling part, will then need to adjust themselves to the new definition of the body frame. In this fashion, we may address the problem of the interaction of rotations and vibrations, which is one of the most important problems in molecular studies.The variation of the rovibrational kinetic energy operator following a change of orientation of the axis system is investigated in the present work from the physical and mathematical points of view. Various types of axis embedding are analyzed in a systematic fashion for triatomic molecules of arbitrary structure, including the bisector, principal axis, and Eckart frames. We also consider the bisector axis embedding for tetratomic molecules and the local axis embedding for pentatomic molecules. Different axis conventions lead sometimes to a complex entanglement of rotational and vibrational motions, which may pose serious obstacles to numerically exact approaches.
This book, the first of a two-volume set, provides a comprehensive introduction to quantum mechanics for advanced undergraduate and postgraduate students entering the field of nuclear structure studies via two-state systems: both polarized photons and spin-1/2 particles. This leads to the logic behind the physical structure and an axiomatic formulation using linear spaces and operators. The one-dimensional harmonic oscillator is used to illustrate the mechanics of quantized systems, reaching to time dependence and coherent states. Measurement theory is introduced. The transformation theory of space and time leads to wave functions. The role of group theory and rotations then leads to the quantization of angular momentum. Central force problems are handled algebraically. The development is completed with quantization of motion of a charged particle in a magnetic field. Part of IOP Series in Nuclear Spectroscopy and Nuclear Structure.
Preserving quantum coherence with the increase of a system's size and complexity is a major challenge. Molecules, with their diverse sizes and complexities and many degrees of freedom, are an excellent platform for studying the transition from quantum to classical behavior. While most quantum-control studies of molecules focus on vibrations and rotations, we focus here on creating a quantum superposition between two nuclear-spin isomers of the same molecule. We present a scheme that exploits an avoided crossing in the spectrum to create strong coupling between two uncoupled nuclear-spin-isomer states, hence creating an isomeric qubit. We model our scheme using a four-level Hamiltonian and explore the coherent dynamics in the different regimes and parameters of our system. Our four-level model and approach can be applied to other systems with a similar energy-level structure.
The free translational dynamics of an n-body quantum system has many applications, e.g. in molecular and nuclei systems, where it is common to classify the degrees of freedom of the system in 3 rotational and 3n - 6 shape coordinates. It is known that there exists an interaction between the shape and orientation degrees of freedom. In particular, changes of the shape could induce an orientation change. In this work, it is shown a rotating quantum system which does not deform its shape probability density and with vanishing angular momentum. The orientation change is monitored with a localized orientation wavefunction. We characterize the localized wavefunctions and study their evolution under a rigid rotor-like Hamiltonian, concluding that this kind of wavefunctions may rotate by their own.