A New Modification of Morse Potential Energy Function
الموضوعات : Journal of Physical & Theoretical ChemistryF. Naderi 1 , M. Yari 2 , F. Mollaamin 3 , A.R. Ilkhani 4 , M. Khaleghian 5 , M. Monajjemi 6 , N. Khodayari 7
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الکلمات المفتاحية: Potential energy, Morse functi, BSSE, TSPP,
ملخص المقالة :
Interaction of meso — tetrakis (p-sulphonato phenyl) porphyrin (hereafter abbreviated to TSPP)with Na+ has been examined using HF level of theory with 6-31G* basis set. Counterpoise (CP)correction has been used to show the extent of the basis set superposition error (BSSE) on thepotential energy curves. The numbers of Na+ have a significant effect on the calculated potentialenergy curve (including position, depth, and width of the potential well).