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.
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.
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.
The quantum mechanical two-body problem is analyzed. Separating the center of mass from the relative motion Hamiltonian and focusing on “central potentials,” the stationary Schrödinger equation for the relative motion in spherical coordinates is split into radial and angular equations. The universal angular equation is identified as the eigenvalue equation of the angular momentum operator, whose proper solutions are the spherical harmonics. For fixed interparticle distance, the two-body system is mapped on a “rigid rotor” Hamiltonian, whose eigenstates coincide with the angular momentum eigenstates. In diatomic molecules, timescale separation between fast vibrations (radial motion) and slow rotations (angular motion) enables one to invoke a rigid rotor approximation for interpreting rotational absorption spectrum in the microwave regime. Deviations from the predictions of the rigid rotor model and their manifestation in experiments are analyzed by explicit solution of the stationary Schrödinger equation for two particles in the presence of vibration–rotation coupling.
A rigorous definition is given of “rigidity" in the framework of quantum mechanics. It is argued that corresponding to the measurement of the shape of the body–at least within Gedanken experiments–there must exist a set of operators associated with this shape. The “rigidity” of the body is defined such that the shape is in principle measurable without any quantum mechanical uncertainties. For a quadratically deformed rigid body, the commutation relations among the shape operators and angular momentum form a Lie algebra, which is shown to be the semi-direct product of the O(3) to a five-dimensional Abelian group; O(3) ×T5. The irreducible representations of this dynamical group are explicitly constructed by employing an elementary algebraic method. It is found that the representation can be specified naturally in terms of Bohr and Mottelson's deformation parameters β and γ as (β2, β3cos 3γ) and that every member of all the possible rotation bands of the rigid rotator is contained in our single irreducible representation once and only once. Several remarks are added concerning the relation of our dynamical group to the more general rotation-vibration group SL(3R).
We discuss the rotational excitations of highly quantum many-body systems (for example, polyatomic molecules or microdroplets of helium). For a general system, the states Fί, where and ί is a rotationally invariant ground or vibrational state, are shown to be eigenfunctions of L 2 and Lz , with eigenvalues L(L+1)ħ 2 and Lħ (for even L). These wavefunctions preserve the translational invariance and the permutation and inversion symmetries of the N-particle state ί. For harmonic pair interactions, the f = 1 wavefunctions are shown to be exact eigenstates of the N-body hamiltonian. For large N, the states Fί(f=1) represent surface oscillations of the type first proposed by Bohr. An inequality for the rotational excitation energy is obtained variationally; it depends on two, three, and four-particle correlations. Other translationally invariant angular momentum eigenfunctions are also discussed.
During the past 70 years, the quantum theory of angular momentum has been successfully applied to describing the properties of nuclei, atoms, and molecules, and their interactions with each other as well as with external fields.Because of the properties of quantum rotations, the angular-momentum algebra can be of tremendous complexity even for a few interacting particles, such as valence electrons of an atom, not to mention larger many-particle systems.In this work, we study an example of the latter: a rotating quantum impurity coupled to a many-body bosonic bath.In the regime of strong impurity-bath couplings, the problem involves the addition of an infinite number of angular momenta, which renders it intractable using currently available techniques.Here, we introduce a novel canonical transformation that allows us to eliminate the complex angular-momentum algebra from such a class of many-body problems.In addition, the transformation exposes the problem's constants of motion, and renders it solvable exactly in the limit of a slowly rotating impurity.We exemplify the technique by showing that there exists a critical rotational speed at which the impurity suddenly acquires one quantum of angular momentum from the many-particle bath.Such an instability is accompanied by the deformation of the phonon density in the frame rotating along with the impurity.
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