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Many-body Hamiltonians in implicitly defined frames

Antonio O. Bouzas

Published Sep 19, 2005• 0 citations
OpenAlex

Abstract

We study the quantization of three-dimensional many-body systems in rotating coordinate frames defined implicitly by frame conditions. We carry out the elimination of orientational degrees of freedom in general, giving the Hamiltonian for the $N$-particle system in a broad class of body frames in terms of frame conditions and internal coordinates. We obtain several forms for the kinetic energy operator and compare them to related expressions in the literature.

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Many-body Hamiltonians in implicitly defined frames

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We study the quantization of three-dimensional many-body systems in rotating coordinate frames defined implicitly by frame conditions. We carry out the elimination of orientational degrees of freedom in general, giving the Hamiltonian for the $N$-particle system in a broad class of body frames in terms of frame conditions and internal coordinates. We obtain several forms for the kinetic energy operator and compare them to related expressions in the literature.

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We study the quantization of three-dimensional many-body systems in rotating coordinate frames defined implicitly by frame conditions. We carry out the elimination of orientational degrees of freedom in general, giving the Hamiltonian for the NNN-particle system in a broad class of body frames in terms of frame conditions and internal coordinates. We obtain several forms for the kinetic energy operator and compare them to related expressions in the literature.
We study the quantization of three-dimensional many-body systems in rotating coordinate frames defined implicitly by frame conditions. We carry out the elimination of orientational degrees of freedom in general, giving the Hamiltonian for the NNN-particle system in a broad class of body frames in terms of frame conditions and internal coordinates. We obtain several forms for the kinetic energy operator and compare them to related expressions in the literature.
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.
We study the quantization of many-body systems in three dimensions in rotating coordinate frames using a gauge invariant formulation of the dynamics. We consider reference frames defined by linear gauge conditions, and discuss their Gribov ambiguities and commutator algebra. We construct the momentum operators, inner product and Hamiltonian in those gauges, for systems with and without translation invariance. The analogy with the quantization of non-Abelian Yang–Mills theories in non-covariant gauges is emphasized. Our results are applied to quasi-rigid systems in the Eckart frame.
We study the quantization of many-body systems in two dimensions in rotating coordinate frames using a gauge-invariant formulation of the dynamics. We consider reference frames defined by linear and quadratic gauge conditions. In both cases we discuss their Gribov ambiguities and commutator algebra. We construct the momentum operators, inner product and Hamiltonian in both types of gauges, for systems with and without translation invariance. The analogy with the quantization of QED in non-covariant gauges is emphasized. Our results are applied to quasi-rigid systems in the Eckart frame.
Abstract The need to enforce fermionic antisymmetry in the nuclear many-body problem commonly requires use of single-particle coordinates, defined relative to some fixed origin. To obtain physical operators which nonetheless act on the nuclear many-body system in a Galilean-invariant fashion, thereby avoiding spurious center-of-mass contributions to observables, it is necessary to express these operators with respect to the translational intrinsic frame. Several commonly-encountered operators in nuclear many-body calculations, including the magnetic dipole and electric quadrupole operators (in the impulse approximation) and generators of U(3) and Sp ( 3 , R ) symmetry groups, are bilinear in the coordinates and momenta of the nucleons and, when expressed in intrinsic form, become two-body operators. To work with such operators in a second-quantized many-body calculation, it is necessary to relate three distinct forms: the defining intrinsic-frame expression, an explicitly two-body expression in terms of two-particle relative coordinates, and a decomposition into one-body and separable two-body parts. We establish the relations between these forms, for general (non-scalar and non-isoscalar) operators bilinear in coordinates and momenta.