The Spherical Tensor Gradient Operator

TL;DR

This paper explores the properties and applications of the spherical tensor gradient operator, demonstrating its utility in generating higher angular momentum states, simplifying integrals, and deriving addition theorems in mathematical physics.

Contribution

It introduces a detailed analysis of the spherical tensor gradient operator, including its properties, applications to scalar functions, and derivation of addition theorems, expanding the mathematical toolkit for physics and chemistry.

Findings

Application to scalar functions yields compact results

Fourier transformation elucidates operator properties

Derivation of addition theorems demonstrates practical utility

Abstract

The spherical tensor gradient operator ${\mathcal{Y}}_{\ell}^{m} (\nabla)$, which is obtained by replacing the Cartesian components of $\bm{r}$ by the Cartesian components of $\nabla$ in the regular solid harmonic ${\mathcal{Y}}_{\ell}^{m} (\bm{r})$, is an irreducible spherical tensor of rank $\ell$. Accordingly, its application to a scalar function produces an irreducible spherical tensor of rank $\ell$. Thus, it is in principle sufficient to consider only multicenter integrals of scalar functions: Higher angular momentum states can be generated by differentiation with respect to the nuclear coordinates. Many of the properties of ${\mathcal{Y}}_{\ell}^{m} (\nabla)$ can be understood easily with the help of an old theorem on differentiation by Hobson [Proc. London Math. Soc. {\bf 24}, 54 - 67 (1892)]. It follows from Hobson's theorem that some scalar functions of considerable relevance as for example the Coulomb potential, Gaussian functions, or reduced Bessel functions produce particularly compact results if ${\mathcal{Y}}_{\ell}^{m} (\nabla)$ is applied to them. Fourier transformation is very helpful to understand the properties of ${\mathcal{Y}}_{\ell}^{m} (\nabla)$ since it produces ${\mathcal{Y}}_{\ell}^{m} (-\mathrm{i} \bm{p})$. It is also possible to apply ${\mathcal{Y}}_{\ell}^{m} (\nabla)$ to generalized functions, yielding for instance the spherical delta function $\delta_{\ell}^{m} (\bm{r})$. The differential operator ${\mathcal{Y}}_{\ell}^{m} (\nabla)$ can also be used for the derivation of pointwise convergent addition theorems. The feasibility of this approach is demonstrated by deriving the addition theorem of $r^{\nu} {\mathcal{Y}_{\ell}^{m}} (\bm{r})$ with $\nu \in \mathbb{R}$.