Calculations of PAH anions: When are diffuse functions necessary?

Literature Information

Publication Date 2004-02-19
DOI 10.1039/B315069K
Impact Factor 3.676
Authors

Noach Treitel, Roy Shenhar, Ivan Aprahamian, Tuvia Sheradsky, Mordecai Rabinovitz


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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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
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