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arXiv:quant-ph/0507008

Explicit Spin Coordinates

Geoffrey Hunter, I. Schlifer

Published Jul 1, 2005• 2 citations
arXivHTMLPDF

Abstract

The recently established existence of spherical harmonic functions, $Y_\ell^{m}(θ,ϕ)$ for half-odd-integer values of $\ell$ and $m$, allows for the introduction into quantum chemistry of explicit electron spin-coordinates; i.e. spherical polar angles $θ_s, ϕ_s$, that specify the orientation of the spin angular momentum vector in space. In this coordinate representation the spin angular momentum operators, $S^2, S_z$, are represented by the usual differential operators in spherical polar coordinates (commonly used for $L^2, L_z$), and their electron-spin eigenfunctions are $\sqrt{\sinθ_s} \exp(\pmϕ_s/2)$. This eigenfunction representation has the pedagogical advantage over the abstract spin eigenfunctions, $α, β,$ that ``integration over spin coordinates'' is a true integration (over the angles $θ_s, ϕ_s$). In addition they facilitate construction of many electron wavefunctions in which the electron spins are neither parallel nor antiparallel, but inclined at an intermediate angle. In particular this may have application to the description of EPR correlation experiments.

DOI
10.48550/arxiv.quant-ph/0507008

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The recently established existence of spherical harmonic functions, Yℓm(θ,ϕ)Y_\ell^{m}(θ,ϕ)Yℓm​(θ,ϕ) for half-odd-integer values of ℓ\ellℓ and mmm, allows for the introduction into quantum chemistry of explicit electron spin-coordinates; i.e. spherical polar angles θs,ϕsθ_s, ϕ_sθs​,ϕs​, that specify the orientation of the spin angular momentum vector in space. In this coordinate representation the spin angular momentum operators, S2,SzS^2, S_zS2,Sz​, are represented by the usual differential operators in spherical polar coordinates (commonly used for L2,LzL^2, L_zL2,Lz​), and their electron-spin eigenfunctions are sin⁡θsexp⁡(±ϕs/2)\sqrt{\sinθ_s} \exp(\pmϕ_s/2)sinθs​​exp(±ϕs​/2). This eigenfunction representation has the pedagogical advantage over the abstract spin eigenfunctions, α,β,α, β,α,β, that ``integration over spin coordinates'' is a true integration (over the angles θs,ϕsθ_s, ϕ_sθs​,ϕs​). In addition they facilitate construction of many electron wavefunctions in which the electron spins are neither parallel nor antiparallel, but inclined at an intermediate angle. In particular this may have application to the description of EPR correlation experiments.
The Fermion Spherical harmonics [Yℓm(θ,ϕ)Y_\ell^{m}(θ,ϕ)Yℓm​(θ,ϕ) for half-odd-integer ℓ\ellℓ and mmm - presented in a previous paper] are shown to have the same eigenfunction properties as the well-known Boson Spherical Harmonics [Yℓm(θ,ϕ)Y_\ell^{m}(θ,ϕ)Yℓm​(θ,ϕ) for integer ℓ\ellℓ and mmm]. The Fermion functions are shown to differ from the Boson functions in so far as the ladder operators M+M_+M+​ (M−M_-M−​) that ascend (descend) the sequence of harmonics over the values of mmm for a given value of ℓ\ellℓ, do not produce the expected result {\em in just one case}: when the value of mmm changes from ±1/2\pm{1/2}±1/2 to ∓1/2\mp{1/2}∓1/2; i.e. when mmm changes sign; in all other cases the ladder operators produce the usually expected result including anihilation when a ladder operator attempts to take mmm outside the range: −ℓ≤m≤+ℓ-\ell\le m\le +\ell−ℓ≤m≤+ℓ. The unexpected result in the one case does not invalidate this scalar coordinate representation of spin angular momentum, because the eigenfunction property is essential for a valid quantum mechanical state, whereas ladder operators relating states with different eigenvalues are not essential, and are in fact known only for a few physical systems; that this coordinate representation of spin angular momentum differs from the abstract theory of angular momentum in this respect, is simply an interesting curiosity. This new representation of spin angular momentum is expected to find application in the theoretical description of physical systems and experiments in which the spin-angular momentum (and associated magnetic moment) of a particle is oriented in space, since the orientation is specifiable by the spherical polar angles, θθθ and ϕϕϕ.
A general expression for spherical harmonics as an explicit function of the angle coordinates is derived using standard methods of group-representation theory. This expression is more useful to physicists than a corresponding expression available in the mathematical literature for two reasons: (1) Its normalization is the one most commonly used by physicists, rather than one of several other normalization conventions used mainly by mathematicians. (2) Its form is especially convenient for use in the operator equations which occur in quantum mechanics. Furthermore, the derivation serves the pedagogical purpose of providing a simple illustration of the methods of group-representation theory. A set of relations useful in solving the Dirac equation are listed, both because their verification provides an example of the utility of the expression derived, and because the form in which these relations are stated in the literature is apt to result in confusion stemming from the various different normalization conventions in use.
In quantum mechanics, spatial wavefunctions describe distributions of a particle's position or momentum, but not of angular momentum jjj. In contrast, here we show that a spatial wavefunction, jm(ϕ,θ,χ)= eimϕδ(θ−θm) ei(j+1/2)χj_m (ϕ,θ,χ)=~e^{i m ϕ} δ(θ- θ_m) ~e^{i(j+1/2)χ}jm​(ϕ,θ,χ)= eimϕδ(θ−θm​) ei(j+1/2)χ, which treats jjj in the ∣jm>|jm>∣jm> state as a three-dimensional entity, is an asymptotic eigenfunction of angular-momentum operators; ϕϕϕ, θθθ, χχχ are the Euler angles, and cosθm=(m/∣j∣)cos θ_m=(m/|j|)cosθm​=(m/∣j∣) is the Vector-Model polar angle. The jm(ϕ,θ,χ)j_m (ϕ,θ,χ)jm​(ϕ,θ,χ) gives a computationally simple description of particle and orbital-angular-momentum wavepackets (constructed from Gaussian distributions in jjj and mmm) which predicts the effective wavepacket angular uncertainty relations for ΔmΔϕΔm ΔϕΔmΔϕ, ΔjΔχΔj ΔχΔjΔχ, and ΔϕΔθΔϕΔθΔϕΔθ, and the position of the particle-wavepacket angular motion on the orbital plane. The particle-wavepacket rotation can be experimentally probed through continuous and non-destructive jjj-rotation measurements. We also use the jm(ϕ,θ,χ)j_m (ϕ,θ,χ)jm​(ϕ,θ,χ) to determine well-known asymptotic expressions for Clebsch-Gordan coefficients, Wigner d-functions, the gyromagnetic ratio of elementary particles, g=2g=2g=2, and the m-state-correlation matrix elements, $$. Interestingly, for low j, even down to j=1/2j=1/2j=1/2, these expressions are either exact (the last two) or excellent approximations (the first two), showing that jm(ϕ,θ,χ)j_m (ϕ,θ,χ)jm​(ϕ,θ,χ) gives a useful spatial description of quantum-mechanical angular momentum, and provides a smooth connection with classical angular momentum.
We develop a systematic approach to deriving addition theorems for, and some other bilocal sums of, spin spherical harmonics. In this first part we establish some necessary technical results. We discuss the factorization of orbital and spin degrees of freedom in certain products of Clebsch-Gordan coefficients, and obtain general explicit results for the matrix elements in configuration space of tensor products of arbitrary rank of the position and angular-momentum operators. These results are the basis of the addition theorems for spin spherical harmonics obtained in part II.
We develop a systematic approach to deriving addition theorems for, and some other bilocal sums of, spin spherical harmonics. In this first part we establish some necessary technical results. We discuss the factorization of orbital and spin degrees of freedom in certain products of Clebsch–Gordan coefficients, and obtain general explicit results for the matrix elements in configuration space of tensor products of arbitrary rank of the position and angular-momentum operators. These results are the basis of the addition theorems for spin spherical harmonics obtained in part II (2011 J. Phys. A: Math. Theor. 44 165302 ).