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Issue 6, 2004
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Calculations of PAH anions: When are diffuse functions necessary?

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Abstract

The effect of including vs. excluding diffuse functions while calculating numerous parameters of PAH anions by various calculation methods is discussed. The omission of diffuse functions appears to have a negligible effect while calculating geometry parameters or total energy; thus, acceptable results may be obtained without them. The conclusions for charge density appear to be the same; however, limited results make an unambiguous claim unachievable. Calculating 1H- and 13C-NMR shifts undoubtedly requires the use of these functions.

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Article information


Submitted
21 Nov 2003
Accepted
21 Jan 2004
First published
19 Feb 2004

Phys. Chem. Chem. Phys., 2004,6, 1113-1121
Article type
Paper

Calculations of PAH anions: When are diffuse functions necessary?

N. Treitel, R. Shenhar, I. Aprahamian, T. Sheradsky and M. Rabinovitz, Phys. Chem. Chem. Phys., 2004, 6, 1113
DOI: 10.1039/B315069K

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