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A fully analytical integration of properties over the 3D volume of the β sphere in topological atoms
Atomic multipole moments associated with a spherical volume fully residing within a topological atom (i.e., the β sphere) can be obtained analytically. Such an integration is thus free of quadrature grids. A general formula for an arbitrary rank spherical harmonic multipole moment is derived, for an...
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
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John Wiley and Sons Inc.
2018
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| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5838411/ https://www.ncbi.nlm.nih.gov/pubmed/29322516 http://dx.doi.org/10.1002/jcc.25158 |