Construct · 1 fields · 1 citations

Hirshfeld charges: a standalone construct

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Hirshfeldcharges1 CONSTRUCTHirshfeld chargesHIRSHFELD · QUANTUM CHEMISTRY

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Quantum chemistry

atomic charges obtained by dividing the molecular density among atoms in proportion to their free-atom densities at each point.

In quantum chemistry, Hirshfeld charges refers to atomic charges obtained by dividing the molecular density among atoms in proportion to their free-atom densities at each point. This meaning comes from Hirshfeld (1977) in Theoretica Chimica Acta.[1]

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Nearby constructs

density4 fields · 6 citationsjingle · one word, four constructsproportion1 fields · 1 citationsanchor · a standalone constructquantum4 fields · 7 citationsjingle · one word, four constructs

References

  1. Hirshfeld, F. L. (1977). Bonded-atom fragments for describing molecular charge densities. Theoretica Chimica Acta, 44(2), 129-138. https://doi.org/10.1007/bf00549096

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