Spherical to Cartesian coordinates transformation for solid harmonics revisited: Construction of the Hartree potential

Spherical harmonic Gaussian-type orbitals and Slater functions can be expressed using spherical coordinates or linear combinations of the appropriate Cartesian functions. General expressions for the transformation coefficients between the two representations are provided. Values for the transformation coefficients are tabulated up to the quantum number ℓ = 10. The formula is applied to construct the Hartree potential by an arbitrary-order multipole expansion.

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Publication Details

Journal
The Journal of Chemical Physics
Published
2025-08-15
DOI
https://doi.org/10.1063/5.0276173
Citations
1
Primary Topic
Quantum Mechanics and Non-Hermitian Physics
Type
article
Field-Weighted Citation Impact
1.25
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article

Spherical to Cartesian coordinates transformation for solid harmonics revisited: Construction of the Hartree potential

Jacques K. Desmarais, Chiara Ribaldone
1 citations
The Journal of Chemical Physics
Quantum Mechanics and Non-Hermitian Physics
1.25
article

Spherical to Cartesian coordinates transformation for solid harmonics revisited: Construction of the Hartree potential

Jacques K. Desmarais, Chiara Ribaldone
article en
1 citations

Abstract

Spherical harmonic Gaussian-type orbitals and Slater functions can be expressed using spherical coordinates or linear combinations of the appropriate Cartesian functions. General expressions for the transformation coefficients between the two representations are provided. Values for the transformation coefficients are tabulated up to the quantum number ℓ = 10. The formula is applied to construct the Hartree potential by an arbitrary-order multipole expansion.

The Journal of Chemical PhysicsVol. 163(7)
University of Turin (IT)
Openalex Percentile: Top 18%
Quantum Mechanics and Non-Hermitian Physics
1.25
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