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International Journal of Modern Physics A

MOLECULES AS QUANTUM SHAPES AND HOW THEY VIOLATE P AND T

A. P. Balachandran, Alberto Simoni, Donald M. Witt

Published Apr 10, 1992• 15 citations
Publisher

Abstract

A geometric shape is a rigid shape in n-dimensional Euclidean space. These shapes commonly occur in the Born-Oppenheimer approximation in molecular physics, and collective models of nuclei. Abelian and non-Abelian generalizations of the vacuum angle of gauge theories are realized in the quantum theory of shapes. In this paper, such generalizations are presented in the language of modern quantum physics and it is shown that parity, [Formula: see text], and time reversal, [Formula: see text], are violated in certain of these quantum theories. However, the combined symmetry [Formula: see text] of parity composed with time reversal generally remains a good symmetry, just as in gauge theories. The exceptions are the quantum theories of staggered conformations which can violate only [Formula: see text]. The mechanism responsible for the loss of these symmetries is a generalization of the vacuum angle mechanism for the same effect. An important result of the present analysis is the demonstration that geometric shapes, molecules in the Born-Oppenheimer approximation, and nuclei in the collective model description furnish concrete systems which upon quantization discriminate between left- and right-handed coordinates even though this distinction is entirely absent in their classical descriptions.

DOI
10.1142/s0217751x92000934

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A geometric shape is a rigid shape in n-dimensional Euclidean space. These shapes commonly occur in the Born-Oppenheimer approximation in molecular physics, and collective models of nuclei. Abelian and non-Abelian generalizations of the vacuum angle of gauge theories are realized in the quantum theory of shapes. In this paper, such generalizations are presented in the language of modern quantum physics and it is shown that parity, [Formula: see text], and time reversal, [Formula: see text], are violated in certain of these quantum theories. However, the combined symmetry [Formula: see text] of parity composed with time reversal generally remains a good symmetry, just as in gauge theories. The exceptions are the quantum theories of staggered conformations which can violate only [Formula: see text]. The mechanism responsible for the loss of these symmetries is a generalization of the vacuum angle mechanism for the same effect. An important result of the present analysis is the demonstration that geometric shapes, molecules in the Born-Oppenheimer approximation, and nuclei in the collective model description furnish concrete systems which upon quantization discriminate between left- and right-handed coordinates even though this distinction is entirely absent in their classical descriptions.
This thesis examines the quantum-mechanical geometric phase with a view toward time reversal symmetry considerations. The idea of time reversal in quantum mechanics is investigated, disagreements and inconsistencies in the literature are examined, and the action of the time reversal operator is extended to time-dependent Hamiltonians. With this background, and using a definition of time reversal symmetry based on the evolution operator, I demonstrate that the existence of a non-zero geometric phase can in all cases be attributed to a breakdown of time reversal symmetry in some form. This result holds for both adiabatic and nonadiabatic evolutions, and for arbitrary dimensional parameter spaces. I explore the role of the geometric phase in a two-level Kramers system described by a parameter-dependent Hamiltonian such that the two levels can become degenerate for some value of the parameters, and discuss, from a mathematical point of view, the monopole geometric potential that results. I then extend this analysis by considering a pair of Kramers doublets, each doublet degenerate due to time reversal symmetry, where the parameters can be chosen so that each of the pair of doublets becomes degenerate with the other. I find the explicit functional forms for the two resulting nonabelian geometric gauge potentials and show that they can be identified exactly with the only two gauge-inequivalent SU(2) monopole potentials of Yang. Furthermore, following a conformal transformation these potentials can be mapped to those of the SU(2) instanton/anti-instanton pair. Finally I examine the relevance of the geometric phase to the molecular physics of time-odd systems. Time-odd coupling in molecular physics is a much under-studied area, with many potentially interesting results. Specifically I study time-odd coupling in Jahn-Teller systems under the Born-Oppenheimer approximation, where the electronic position states are coupled to the lattice momentum rather than the usual time-even lattice position. As an example I solve the E ⊗ (b₁ ⊕ b₂ ⊕ a₂) Jahn-Teller system exactly, showing that once again monopole-like geometric potentials arise, and comment on how this affects the angular momentum of the lattice subsystem.
The fundamental theory of the geometric phase is summarized in a way suitable for use in molecular systems treated by the Born-Oppenheimer approach. Both Abelian and non-Abelian cases are considered. Applications discussd include the Abelian geometric phase associated with an intersection of two electronic potential-energy surfaces; screening of nuclei by the electrons from an external magnetic field; non-Abelian gauge potentials in molecular systems with Kramers degeneracy; and the coupling between different electronic levels (Born-Oppenheimer breakdown) represented as a gauge potential. Experimental tests for these systems are discussed, as well as a number of experiments on spin systems.
Abstract The classical concept of molecular structure (namely, a set of atoms with a well‐defined geometrical arrangement in space) originated well before the advent of quantum theory, and, contrary to widespread views, these two conceptual schemes (classical molecular structure and quantum theory) are not easy to reconcile. We begin with a preliminary discussion of molecular structure in terms of space and time correlations in the framework of quantum theory. Then we summarize the salient features of some critical views raised‐during recent years (essentially by Woolley) concerning the concept of molecular structure. The essential claim of this viewpoint is that “molecular structure” is not an intrinsic attribute of an isolated molecule, and appears rather as an effect of the environment (other molecules? vacuum electromagnetic field, according to quantum electrodynamics?). Afterwards, we discuss these issues in detail: we show that it is necessary to distinguish between a “quantum” or “potential” structure (which may be deduced in a straightforward way from the quantum treatment of the molecule), and the “classical” molecular structure (according to which the molecule is considered as a set of rotating and vibrating material points, corresponding to the atoms); we briefly discuss some aspects of the Born–Oppenheimer approximation. From our discussion, we deduce that the “classical structure” concept is indeed non‐trivial from a purely quantum‐mechanical point of view; in actual fact, it is related to the problem of the “classical limit” of quantum mechanics, and it appears that, at the present time, none of these classical concepts and behaviours is convincingly derivable from a strict quantum mechanical basis. Finally, we consider these same problems from the point of view of stochastic electrodynamics (SED), which is one of the stochastic models for microphysics proposed so far as a possible alternative or extension of usual quantum theory. In the framework of such a theory, the “classical limit” and, in particular, the “classical molecular structure” no longer poses a problem, but aside from these satisfactory qualitative aspects, several quantitative failures of SED prevent us from accepting it, at least in its present state, as a genuine physical alternative to quantum theory. We therefore conclude that “classical molecular structure”, and classical concepts in general, remain an open problem in the framework of present‐day quantum physics.
General remarks As already mentioned in the Introduction, the exact solution of the main equation of quantum mechanics – the Schrödinger equation – lies beyond the potentialities of modern mathematics and computer technology. But a number of important inferences about the behaviour, structure and properties of a given quantum-mechanical many-particle system can be drawn without solving this equation, just by examining its symmetry properties. Symmetry concepts come about in physics in two ways. First, since any physical process occurs in a real space, we have to make use of one or another coordinate system. The isotropy and homogeneity of space make physically meaningful only those mathematical relationships that remain unchanged under rotations of the axes of the coordinate system, and that impose fairly rigorous constraints on the possible physical laws. Second, every physical object and process features a symmetry which should be taken into account by the physical theory. A common idea underlying particular forms of symmetry is the invariance of a system under a certain set (group) of transformations. The normally considered forms of symmetry are rotational symmetry, which is based on the equivalence of all directions in space, and permutation symmetry, which is caused by identical particles. The operations of the geometrical symmetry group are responsible for appropriate conservation laws. So, the rotational symmetry of a closed system gives rise to the law of conservation of angular momentum. The group of rotations of a three-dimensional space stands apart in atomic spectroscopy. This is mostly due to the high accuracy of the central field approximation, on which the entire modern theory of complex atoms and ions is based.