TY - JOUR
T1 - Calculations of PAH anions
T2 - When are diffuse functions necessary?
AU - Treitel, Noach
AU - Shenhar, Roy
AU - Aprahamian, Ivan
AU - Sheradsky, Tuvia
AU - Rabinovitz, Mordecai
PY - 2004
Y1 - 2004
N2 - 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.
AB - 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.
UR - http://www.scopus.com/inward/record.url?scp=1842559394&partnerID=8YFLogxK
U2 - 10.1039/b315069k
DO - 10.1039/b315069k
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AN - SCOPUS:1842559394
SN - 1463-9076
SP - 1113
EP - 1121
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
ER -