The center-of-mass system of many bodies admits a natural action of the rotation group SO(3). According to the orbit types for the SO(3) action, the center-of-mass system is stratified into three types of strata. The principal stratum consists of nonsingular configurations for which the isotropy subgroup is trivial, and the other two types of strata consist of singular configurations for which the isotropy subgroup is isomorphic with either SO(2) or SO(3). Depending on whether the isotropy subgroup is isomorphic with SO(2) or SO(3), the stratum in question consists of collinear configurations or of a single configuration of the multiple collision. It is shown that the kinetic energy operator is expressed as the sum of rotational and vibrational energy operators on each stratum except for the stratum of multiple collision. The energy operator for nonsingular configurations has singularity at singular configurations. However, the singularity is not essential in the sense that both of the rotational and vibrational energy integrals have a finite value. This can be proved by using the boundary conditions of wave functions at singular configurations for three-body systems, for simplicity. It is shown, in addition, that the energy operator for collinear configurations has also singularity at the multiple collision, but the singularity is not essential either in the sense that the kinetic energy integral is not divergent at the multiple collision. Reduction procedure is applied to the respective energy operators for the nonsingular and the collinear configurations to obtain respective reduced operators, both of which are expressed in terms of internal coordinates.
The center-of-mass system of many bodies admits a natural action of the rotation group SO(3). According to the orbit types for the SO(3) action, the center-of-mass system is stratified into three types of strata. The principal stratum consists of nonsingular configurations for which the isotropy subgroup is trivial, and the other two types of strata consist of singular configurations for which the isotropy subgroup is isomorphic with either SO(2) or SO(3). Depending on whether the isotropy subgroup is isomorphic with SO(2) or SO(3), the stratum in question consists of collinear configurations or of a single configuration of the multiple collision. It is shown that the kinetic energy operator is expressed as the sum of rotational and vibrational energy operators on each stratum except for the stratum of multiple collision. The energy operator for nonsingular configurations has singularity at singular configurations. However, the singularity is not essential in the sense that both of the rotational and vibrational energy integrals have a finite value. This can be proved by using the boundary conditions of wave functions at singular configurations for three-body systems, for simplicity. It is shown, in addition, that the energy operator for collinear configurations has also singularity at the multiple collision, but the singularity is not essential either in the sense that the kinetic energy integral is not divergent at the multiple collision. Reduction procedure is applied to the respective energy operators for the nonsingular and the collinear configurations to obtain respective reduced operators, both of which are expressed in terms of internal coordinates.
Singular configurations have long been out of consideration in the study of many-particle systems. In this paper we show that a group theoretical method can provide boundary conditions on wavefunctions at singular configurations of many particles. The consequences of this method are qualitatively stated as follows. (i) If the projection of angular momentum on an axis does not vanish, the particles will not be aligned on the axis, i.e. the wavefunction vanishes at collinear configurations along the axis. (ii) If the total angular momentum does not vanish, the simultaneous collision at a point will not take place, i.e. the wavefunction vanishes at the configuration of simultaneous collision. Furthermore, on the assumption of analyticity of the wavefunction at singular configurations, the behaviour of the wavefunction around the singular configurations shows that (a) the larger the projection of angular momentum on an axis becomes, the less the particles are likely to be aligned on the line, and that (b) the more the total angular momentum grows, the less likely the particles are to collide at a point. The proof is carried out for three-body systems by transforming the power series expansion of a wavefunction into a Fourier series expansion in terms of the angular momentum eigenfunctions, in both cases of collinear configurations and of the triple collision, without reference to the Hamiltonian operator. These results are described quantitatively in terms of the angular momentum quantum numbers in propositions 1 and 3 in the text.
The most general transformations of coordinates that allow for the exact separation of the kinetic energy operator of a quantum many-body system into total center of mass kinetic energy and internal kinetic energy are found and discussed. It is found (i) that the suitable transformations, depending on the number of particles, have a certain number of free parameters and this allows for the generalization of the Jacobi coordinates to a much larger class of coordinates with the same properties and (ii) that there is a new, uncommon, additive group structure hidden in the transformation matrices that is connected to certain geometric properties of the set of coordinates.
In both classical and quantum mechanics, a dynamical system with symmetry is reduced to a system which has a smaller number of degrees of freedom. In this paper we formulate path integrals for the quantum system reduced by symmetry. The original system is defined in terms of a Riemannian manifold M, on which a Lie group G acts by isometric transformations. Then we show that the path integral on M is reduced to a family of path integrals on a quotient space Q = M/G and that the reduced path integrals are classified by irreducible unitary representations of G. Stratification geometry of the set of spaces (M, Q), which is a generalization of the concept of principal fiber bundle, is used to describe the reduced path integral and consequently the path integral is expressed as a product of three factors; the rotational energy amplitude, which represents integration over the fiber directions, the vibrational energy amplitude, which represents integration over the directions perpendicular to the fiber, and the holonomy factor, which is caused by non-integrability of the vibrational directions. An attention is also paid for a singular point in Q, which arises when the group action of G on M is not free. We determine the boundary condition of the path integral kernel for a path which runs through the singularity.
A general projection method for decomposing the kinetic energy of an N-particle system into collective and intrinsic parts defined respectively on the orbits and the orbit space of a Lie transformation group is given. Specific targets of the application of the method are the kinematical group GL + (3,R) and the quotient set GL + (3,R)/SO(3) for their importance in microscopic formulation of nuclear collective motions. For these two cases the orbit spaces in the particle configuration space are shown to be identifiable with the Grassman and Stiefel manifolds of 3-planes and 3-frames respectively. Some problems related to expressing the kinetic energy in terms of vector fields on these manifolds are resolved. In particular, non-integrable coordinates previously used by one of the present authors is shown to arise from the imposition of unacceptable conditions. Finally the authors consider the corresponding decomposition of the N-particle Hilbert space. It is proposed that an appropriate basis function for the GL + (3,R) collective model is provided by an irreducible representation of the boson SU(6) group.
Schrödinger's equation of a three-body system is a linear partial differential equation (PDE) defined on the 9-dimensional configuration space, R9, naturally equipped with Jacobi's kinematic metric and with translational and rotational symmetries. The natural invariance of Schrödinger's equation with respect to the translational symmetry enables us to reduce the configuration space to that of a 6-dimensional one, while that of the rotational symmetry provides the quantum mechanical version of angular momentum conservation. However, the problem of maximizing the use of rotational invariance so as to enable us to reduce Schrödinger's equation to corresponding PDEs solely defined on triangular parameters--i.e., at the level of R6/SO(3)--has never been adequately treated. This article describes the results on the orbital geometry and the harmonic analysis of (SO(3),R6) which enable us to obtain such a reduction of Schrödinger's equation of three-body systems to PDEs solely defined on triangular parameters.
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.