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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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| Vydáno v: | J Comput Chem |
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| Hlavní autor: | |
| Médium: | Artigo |
| Jazyk: | Inglês |
| Vydáno: |
John Wiley and Sons Inc.
2018
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| Témata: | |
| On-line přístup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC5838411/ https://ncbi.nlm.nih.gov/pubmed/29322516 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.25158 |
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