Molien generating functions and integrity bases for the action of the SO(3) and O(3) groups on a set of vectors

DOI10.1007/S10910-021-01277-9MaRDI QIDQ2065667zbMATH OpenOpenAlexFDO

Authors Guillaume Dhont, Patrick Cassam-Chenaï, Frédéric Patras

Publication date 12 January 2022

Published in Journal of Mathematical Chemistry (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1511.01311

zbMATH Keywords

dipole moment surfaceextended integrity basisinvariant theoryorthogonal groupquadrupole moment surface

Mathematics Subject Classification ID

Actions of groups on commutative rings; invariant theory (13A50) Vector and tensor algebra, theory of invariants (15A72) Actions of groups and semigroups; invariant theory (associative rings and algebras) (16W22) Applications of group representations to physics and other areas of science (20C35) Applications of Lie groups to the sciences; explicit representations (22E70)

Abstract: The construction of integrity bases for invariant and covariant polynomials built from aset of three dimensional vectors under the SO(3) and O(3) symmetries is presented. Thispaper is a follow--up to our previous work that dealt with a set of two dimensional vectorsunder the action of the SO(2) and O(2) groups [G. Dhont and B. I. Zhilinski{i}, J. Phys. A:Math. Theor., 46, 455202 (2013)]. The expressions of the Molien generating functions asone rational function are a useful guide to build integrity bases for the rings of invariantsand the free modules of covariants. The structure of the non--free modules of covariants ismore complex. In this case, we write the Molien generating function as a sum of rationalfunctions and show that its symbolic interpretation leads to the concept of generalizedintegrity basis. The integrity bases and generalized integrity bases for O(3) are deducedfrom the SO(3) ones. The results are useful in quantum chemistry to describe the potentialenergy or multipole moment hypersurfaces of molecules. In particular, the generalizedintegrity bases that are required for the description of the electric and magnetic quadrupolemoment hypersurfaces of tetratomic molecules are given for the first time.

Review text

This paper is a follow-up to three previous articles by the same authors [J. Phys. A, Math. Theor. 46, No. 45, Article ID 455202, 27 p. (2013; Zbl 1285.22017); J. Phys. A, Math. Theor. 48, No. 3, Article ID 035201, 19 p. (2015; Zbl 1315.13018); in: Geometric methods in physics. XXXIV workshop, Białowieża, Poland, June 28 -- July 4, 2015. Basel: Birkhäuser/Springer. 105--114 (2016; Zbl 1386.13018)] which dealt with a set of two dimensional vectors under the action of the \(\mathrm{SO}(2)\) and \(\mathrm{O}(2)\) groups. The present work is dedicated on the invariants and covariants built from the coordinates of \(N\) vectors of the three dimensional space under the SO(3) and O(3) groups. The authors construct integrity bases for invariant and covariant polynomials built from a set of three dimensional vectors under the \(\mathrm{SO}(3)\) and \(\mathrm{O}(3)\). Recall that, given a representation \(V\) of \(G\), the action of \(G\) extends to the corresponding algebra \(A\) of polynomials. An integrity basis (for invariants) is then a set of polynomials that generates the algebra \(A_0\) of invariant polynomials. This algebra \(A_0\) is Cohen-Macaulay, that is, it is a finitely generated, free module over a polynomial subalgebra. The concept of integrity basis has been applied in molecular physics, solid state physics, physics of deformable bodies, high energy physics, quantum information, and general multivariate interpolation. In Section 2 are presented explicitly integrity bases for the rings of invariants and free modules of covariants when dealing with one, two or three vectors. The simplest case of a non-free module occurs for three vectors and irreducible representation \(L = 2\) and is detailed in Sect. 3. There are explicitly defined and constructed the corresponding generalized integrity basis appropriate to the representation of the electric and magnetic quadrupole moment hypersurfaces of tetratomic molecules. In Section 4 are presented two conjectures suggested by the results of the two precedent sections, one related to free modules, the other one to non-free modules. They are of practical importance to derive useful bases in the perspective of fitting symmetry-adapted quantum mechanical quantities.

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Cited in

(9)

• A fast algorithm for the construction of integrity bases associated to symmetry-adapted polynomial representations: application to tetrahedral XY\(_{\mathrm{4}}\) molecules
• The action of the orthogonal group on planar vectors: invariants, covariants and syzygies
• Molien series and low-degree invariants for a natural action of \(\mathrm{SO}(3)\,\wr \,\mathrm{Z}_{2}\)
• Symbolic Algorithm for Generating Irreducible Bases of Point Groups in the Space of SO(3) Group
• scientific article; zbMATH DE number 4085946 (Why is no real title available?)
• Invariant polynomials and Molien functions
• The action of the special orthogonal group on planar vectors: integrity bases via a generalization of the symbolic interpretation of Molien functions
• Symbolic interpretation of the Molien function: free and non-free modules of covariants
• Algebraically independent generators for the invariant field of \(\mathrm{SO}_3(\mathbb{R})\) and \(\mathrm{O}_3(\mathbb{R})\) representations \(\mathbb{R}^3\oplus\mathcal{H}\)

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