Wigner D-matrix#Relation to spherical harmonics and Legendre polynomials
{{Short description|Irreducible representation of the rotation group SO}}
The Wigner D-matrix is a unitary matrix in an irreducible representation of the groups SU(2) and SO(3). It was introduced in 1927 by Eugene Wigner, and plays a fundamental role in the quantum mechanical theory of angular momentum. The complex conjugate of the D-matrix is an eigenfunction of the Hamiltonian of spherical and symmetric rigid rotors. The letter {{mvar|D}} stands for Darstellung,{{Citation needed|date=February 2025}} which means "representation" in German.
Definition of the Wigner D-matrix
Let {{math|Jx, Jy, Jz}} be generators of the Lie algebra of SU(2) and SO(3). In quantum mechanics, these three operators are the components of a vector operator known as angular momentum. Examples are the angular momentum of an electron in an atom, electronic spin, and the angular momentum of a rigid rotor.
In all cases, the three operators satisfy the following commutation relations,
:
where i is the purely imaginary number and the Planck constant {{mvar|ħ}} has been set equal to one. The Casimir operator
:
commutes with all generators of the Lie algebra. Hence, it may be diagonalized together with {{mvar|Jz}}.
This defines the spherical basis used here. That is, there is a complete set of kets (i.e. orthonormal basis of joint eigenvectors labelled by quantum numbers that define the eigenvalues) with
:
where j = 0, 1/2, 1, 3/2, 2, ... for SU(2), and j = 0, 1, 2, ... for SO(3). In both cases, {{math|m {{=}} −j, −j + 1, ..., j}}.
A 3-dimensional rotation operator can be written as
:
where α, β, γ are Euler angles (characterized by the keywords: z-y-z convention, right-handed frame, right-hand screw rule, active interpretation).
The Wigner D-matrix is a unitary square matrix of dimension 2j + 1 in this spherical basis with elements
:
where
:
is an element of the orthogonal Wigner's (small) d-matrix.
That is, in this basis,
:
is diagonal, like the γ matrix factor, but unlike the above β factor.
Wigner (small) d-matrix
:
The sum over s is over such values that the factorials are nonnegative, i.e. , .
Note: The d-matrix elements defined here are real. In the often-used z-x-z convention of Euler angles, the factor in this formula is replaced by causing half of the functions to be purely imaginary. The realness of the d-matrix elements is one of the reasons that the z-y-z convention, used in this article, is usually preferred in quantum mechanical applications.
The d-matrix elements are related to Jacobi polynomials with nonnegative and {{cite book |first1=L. C. |last1=Biedenharn |first2=J. D. |last2=Louck |title=Angular Momentum in Quantum Physics |publisher=Addison-Wesley |location=Reading |year=1981 |isbn=0-201-13507-8 }} Let
:
If
:
j+m: & a=m'-m;\quad \lambda=m'-m\\
j-m: & a=m-m';\quad \lambda= 0 \\
j+m': & a=m-m';\quad \lambda= 0 \\
j-m': & a=m'-m;\quad \lambda=m'-m \\
\end{cases}
Then, with the relation is
:
where
It is also useful to consider the relations , where and , which lead to:
:
Properties of the Wigner D-matrix
The complex conjugate of the D-matrix satisfies a number of differential properties that can be formulated concisely by introducing the following operators with
:
\hat{\mathcal{J}}_1 &= i \left( \cos \alpha \cot \beta \frac{\partial}{\partial \alpha} + \sin \alpha {\partial \over \partial \beta} - {\cos \alpha \over \sin \beta} {\partial \over \partial \gamma} \right) \\
\hat{\mathcal{J}}_2 &= i \left( \sin \alpha \cot \beta {\partial \over \partial \alpha} - \cos \alpha {\partial \over \partial \beta} - {\sin \alpha \over \sin \beta} {\partial \over \partial \gamma} \right) \\
\hat{\mathcal{J}}_3 &= - i {\partial \over \partial \alpha}
\end{align}
which have quantum mechanical meaning: they are space-fixed rigid rotor angular momentum operators.
Further,
:
\hat{\mathcal{P}}_1 &= i \left( {\cos \gamma \over \sin \beta}{\partial \over \partial \alpha } - \sin \gamma {\partial \over \partial \beta }- \cot \beta \cos \gamma {\partial \over \partial \gamma} \right)\\
\hat{\mathcal{P}}_2 &= i \left( - {\sin \gamma \over \sin \beta} {\partial \over \partial \alpha} - \cos \gamma
{\partial \over \partial \beta} + \cot \beta \sin \gamma {\partial \over \partial \gamma} \right) \\
\hat{\mathcal{P}}_3 &= - i {\partial\over \partial \gamma}, \\
\end{align}
which have quantum mechanical meaning: they are body-fixed rigid rotor angular momentum operators.
The operators satisfy the commutation relations
:
and the corresponding relations with the indices permuted cyclically. The satisfy anomalous commutation relations (have a minus sign on the right hand side).
The two sets mutually commute,
:
and the total operators squared are equal,
:
Their explicit form is,
:
The operators act on the first (row) index of the D-matrix,
:
\mathcal{J}_3 D^j_{m'm}(\alpha,\beta,\gamma)^* &=m' D^j_{m'm}(\alpha,\beta,\gamma)^* \\
(\mathcal{J}_1 \pm i \mathcal{J}_2) D^j_{m'm}(\alpha,\beta,\gamma)^* &= \sqrt{j(j+1)-m'(m'\pm 1)} D^j_{m'\pm 1, m}(\alpha,\beta,\gamma)^*
\end{align}
The operators act on the second (column) index of the D-matrix,
:
and, because of the anomalous commutation relation the raising/lowering operators are defined with reversed signs,
:
Finally,
:
In other words, the rows and columns of the (complex conjugate) Wigner D-matrix span irreducible representations of the isomorphic Lie algebras generated by and .
An important property of the Wigner D-matrix follows from the commutation of
with the time reversal operator
{{mvar|T}},
:
or
:
Here, we used that is anti-unitary (hence the complex conjugation after moving from ket to bra), and .
A further symmetry implies
:
Orthogonality relations
The Wigner D-matrix elements form a set of orthogonal functions of the Euler angles and :{{Cite journal|last=Van de Wiele|first=Jacques|url=https://hal.science/in2p3-00019832 |title=Rotations et moments angulaires en mécanique quantique|date=2001|journal=Annales de Physique|volume=26|pages=1-169}}
:
This is a special case of the Schur orthogonality relations.
Crucially, by the Peter–Weyl theorem, they further form a complete set.
The fact that are matrix elements of a unitary transformation from one spherical basis to another is represented by the relations:{{Cite book|last=Rose|first=Morris Edgar|url={{GBurl|3lSiev-MnLQC|pg=PR7}} |title=Elementary theory of angular momentum|date=1995|publisher=Dover|isbn=0-486-68480-6|orig-year=1957|oclc=31374243}}
:
:
The group characters for SU(2) only depend on the rotation angle β, being class functions, so, then, independent of the axes of rotation,
:
and consequently satisfy simpler orthogonality relations, through the Haar measure of the group,{{cite tech report |last=Schwinger |first=J. |url=https://www.osti.gov/biblio/4389568-angular-momentum |title=On Angular Momentum |institution=Harvard University, Nuclear Development Associates |id=NYO-3071, TRN: US200506%%295 |date=January 26, 1952 |doi=10.2172/4389568}}
:
The completeness relation is (cf. Eq. (3.95) in ref. )
:
whence, for
:
Kronecker product of Wigner D-matrices, Clebsch–Gordan series
The set of Kronecker product matrices
:
\mathbf{D}^j(\alpha,\beta,\gamma)\otimes \mathbf{D}^{j'}(\alpha,\beta,\gamma)
forms a reducible matrix representation of the groups SO(3) and SU(2). Reduction into irreducible components is by the following equation:
:
D^j_{m k}(\alpha,\beta,\gamma) D^{j'}_{m' k'}(\alpha,\beta,\gamma) =
\sum_{J=|j-j'|}^{j+j'} \langle j m j' m' | J \left(m + m'\right) \rangle
\langle j k j' k' | J \left(k + k'\right) \rangle
D^J_{\left(m + m'\right) \left(k + k'\right)}(\alpha,\beta,\gamma)
The symbol is a Clebsch–Gordan coefficient.
Relation to spherical harmonics and Legendre polynomials
For integer values of , the D-matrix elements with second index equal to zero are proportional
to spherical harmonics and associated Legendre polynomials, normalized to unity and with Condon and Shortley phase convention:
:
D^{\ell}_{m 0}(\alpha,\beta,\gamma) = \sqrt{\frac{4\pi}{2\ell+1}} Y_{\ell}^{m*} (\beta, \alpha ) = \sqrt{\frac{(\ell-m)!}{(\ell+m)!}} \, P_\ell^m ( \cos{\beta} ) \, e^{-i m \alpha }.
This implies the following relationship for the d-matrix:
:
d^{\ell}_{m 0}(\beta) = \sqrt{\frac{(\ell-m)!}{(\ell+m)!}} \, P_\ell^m ( \cos{\beta} ).
A rotation of spherical harmonics then is effectively a composition of two rotations,
:
\sum^\ell_{m'=-\ell} Y_{\ell}^ {m'} (\theta, \phi ) ~ D^{\ell}_{m' ~m }(\alpha,\beta,\gamma).
When both indices are set to zero, the Wigner D-matrix elements are given by ordinary Legendre polynomials:
:
D^{\ell}_{0,0}(\alpha,\beta,\gamma) = d^{\ell}_{0,0}(\beta) = P_{\ell}(\cos\beta).
In the present convention of Euler angles, is
a longitudinal angle and is a colatitudinal angle (spherical polar angles
in the physical definition of such angles). This is one of the reasons that the z-y-z
convention is used frequently in molecular physics.
From the time-reversal property of the Wigner D-matrix follows immediately
:
\left( Y_{\ell}^m \right) ^* = (-1)^m Y_{\ell}^{-m}.
There exists a more general relationship to the spin-weighted spherical harmonics:
:
D^{\ell}_{m s}(\alpha,\beta,-\gamma) =(-1)^s \sqrt\frac{4\pi}{2{\ell}+1} {}_sY_{\ell}^m(\beta,\alpha) e^{is\gamma}.
Connection with transition probability under rotations
The absolute square of an element of the D-matrix,
:
F_{mm'}(\beta) = | D^j_{mm'}(\alpha,\beta,\gamma) |^2,
gives the probability that a system with spin prepared in a state with spin projection along
some direction will be measured to have a spin projection along a second direction at an angle to the first direction. The set of quantities itself forms a real symmetric matrix, that
depends only on the Euler angle , as indicated.
Remarkably, the eigenvalue problem for the matrix can be solved completely:
{{cite journal
| first = A. |last=Meckler
| title = Majorana formula
| journal = Physical Review
| year = 1958
| volume = 111
| issue=6
| page = 1447 |doi=10.1103/PhysRev.111.1447
{{cite journal
| first1 = N.D. |last1=Mermin |first2 = G.M. |last2=Schwarz
| title = Joint distributions and local realism in the higher-spin Einstein-Podolsky-Rosen experiment
| journal = Foundations of Physics
| year = 1982
| volume = 12 |issue=2
| page = 101 |doi=10.1007/BF00736844
|s2cid=121648820
}}
:
\sum_{m' = -j}^j F_{mm'}(\beta) f^j_{\ell}(m') = P_{\ell}(\cos\beta) f^j_{\ell}(m) \qquad (\ell = 0, 1, \ldots, 2j).
Here, the eigenvector, , is a scaled and shifted discrete Chebyshev polynomial, and the corresponding eigenvalue, , is the Legendre polynomial.
Relation to Bessel functions
List of d-matrix elements
Using sign convention of Wigner, et al. the d-matrix elements
for j = 1/2, 1, 3/2, and 2 are given below.
For j = 1/2
:
d_{\frac{1}{2},\frac{1}{2}}^{\frac{1}{2}} &= \cos \frac{\theta}{2} \\[6pt]
d_{\frac{1}{2},-\frac{1}{2}}^{\frac{1}{2}} &= -\sin \frac{\theta}{2}
\end{align}
For j = 1
:
d_{1,1}^{1} &= \frac{1}{2} (1+\cos \theta) \\[6pt]
d_{1,0}^{1} &= -\frac{1}{\sqrt{2}} \sin \theta \\[6pt]
d_{1,-1}^{1} &= \frac{1}{2} (1-\cos \theta) \\[6pt]
d_{0,0}^{1} &= \cos \theta
\end{align}
For j = 3/2
:
d_{\frac{3}{2}, \frac{3}{2}}^{\frac{3}{2}} &= \frac{1}{2} (1+\cos \theta) \cos \frac{\theta}{2} \\[6pt]
d_{\frac{3}{2}, \frac{1}{2}}^{\frac{3}{2}} &= -\frac{\sqrt{3}}{2} (1+\cos \theta) \sin \frac{\theta}{2} \\[6pt]
d_{\frac{3}{2},-\frac{1}{2}}^{\frac{3}{2}} &= \frac{\sqrt{3}}{2} (1-\cos \theta) \cos \frac{\theta}{2} \\[6pt]
d_{\frac{3}{2},-\frac{3}{2}}^{\frac{3}{2}} &= -\frac{1}{2} (1-\cos \theta) \sin \frac{\theta}{2} \\[6pt]
d_{\frac{1}{2}, \frac{1}{2}}^{\frac{3}{2}} &= \frac{1}{2} (3\cos \theta - 1) \cos \frac{\theta}{2} \\[6pt]
d_{\frac{1}{2},-\frac{1}{2}}^{\frac{3}{2}} &= -\frac{1}{2} (3\cos \theta + 1) \sin \frac{\theta}{2}
\end{align}
For j = 2{{cite journal | doi = 10.1002/cmr.a.10061 | author = Edén, M.
| title = Computer simulations in solid-state NMR. I. Spin dynamics theory| journal = Concepts in Magnetic Resonance Part A| volume=17A| issue=1| pages=117–154| year=2003}}
:
d_{2,2}^{2} &= \frac{1}{4}\left(1 +\cos \theta\right)^2 \\[6pt]
d_{2,1}^{2} &= -\frac{1}{2}\sin \theta \left(1 + \cos \theta\right) \\[6pt]
d_{2,0}^{2} &= \sqrt{\frac{3}{8}}\sin^2 \theta \\[6pt]
d_{2,-1}^{2} &= -\frac{1}{2}\sin \theta \left(1 - \cos \theta\right) \\[6pt]
d_{2,-2}^{2} &= \frac{1}{4}\left(1 -\cos \theta\right)^2 \\[6pt]
d_{1,1}^{2} &= \frac{1}{2}\left(2\cos^2\theta + \cos \theta-1 \right) \\[6pt]
d_{1,0}^{2} &= -\sqrt{\frac{3}{8}} \sin 2 \theta \\[6pt]
d_{1,-1}^{2} &= \frac{1}{2}\left(- 2\cos^2\theta + \cos \theta +1 \right) \\[6pt]
d_{0,0}^{2} &= \frac{1}{2} \left(3 \cos^2 \theta - 1\right)
\end{align}
Wigner d-matrix elements with swapped lower indices are found with the relation:
:
Symmetries and special cases
:
d_{m',m}^{j}(\pi) &= (-1)^{j-m} \delta_{m',-m} \\[6pt]
d_{m',m}^{j}(\pi-\beta) &= (-1)^{j+m'} d_{m',-m}^{j}(\beta)\\[6pt]
d_{m',m}^{j}(\pi+\beta) &= (-1)^{j-m} d_{m',-m}^{j}(\beta)\\[6pt]
d_{m',m}^{j}(2\pi+\beta) &= (-1)^{2j} d_{m',m}^{j}(\beta)\\[6pt]
d_{m',m}^{j}(-\beta) &= d_{m,m'}^{j}(\beta) = (-1)^{m'-m} d_{m',m}^{j}(\beta)
\end{align}
See also
References
{{reflist}}
External links
- {{cite web |first=C. |last=Amsler |author2=et al. (Particle Data Group) |title=PDG Table of Clebsch-Gordan Coefficients, Spherical Harmonics, and d-Functions |date=2008 |work=Physics Letters B667 |url=http://pdg.lbl.gov/2008/reviews/clebrpp.pdf}}
Category:Representation theory of Lie groups
Category:Matrices (mathematics)