Advanced search
Publication Cover
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
Submit an article Journal homepage
53
Views
6
CrossRef citations to date
0
Altmetric
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
 
Sample our Engineering & Technology journals, sign in here to start your access, latest two full volumes FREE to you for 14 days

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]

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Order Reprints Request Corporate Permissions

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

Request Academic Permissions

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.

Related research

People also read lists articles that other readers of this article have read.

Recommended articles lists articles that we recommend and is powered by our AI driven recommendation engine.

Cited by lists all citing articles based on Crossref citations.
Articles with the Crossref icon will open in a new tab.