Citation:
Treitel, N. ; Shenhar, R. ; Aprahamian, I. ; Sheradsky, T. ; Rabinovitz, M. Calculations of PAH anions: When are diffuse functions necessary?. Physical Chemistry Chemical Physics 2004, 6 1113-1121.
Date Published:
MAR 21Abstract:
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 H-1- and C-13-NMR shifts undoubtedly requires the use of these functions.See also: PhD papers (1997-2002)
