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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 103, 2005 - Issue 6-8: A Special Issue in Honour of Professor Nicholas C. Handy
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Original Articles

Local moments from a Hirshfeld partitioning of the electron density: comparison to DMA for N2, O2 and F2

J. F. Harrison *View further author information
Pages 1099-1111 | Received 25 Sep 2004, Accepted 08 Oct 2004, Published online: 21 Feb 2007
 
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Abstract

The first six local atomic moments of the charge distribution of N2, O2 and F2 have been calculated using the method of Hirshfeld and the Distributed Multipole Analysis (DMA) method of Stone. While both methods, of necessity, reproduce the total multipole moments through order six, the Hirshfeld partitioning of the electronic density results in local moments that are significantly less basis set dependent.

Notes

 Dedicated to Professor Nick Handy in recognition of his many contributions to Quantum Chemistry

Email: [email protected]

Additional information

Notes on contributors

J. F. Harrison Footnote*

 Dedicated to Professor Nick Handy in recognition of his many contributions to Quantum Chemistry Email: [email protected]

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