A New Modification of Morse Potential Energy Function

الموضوعات : Journal of Physical & Theoretical Chemistry

F. 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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تاريخ الإرسال : 20 السبت , رجب, 1436 تاريخ التأكيد : 20 السبت , رجب, 1436 تاريخ الإصدار : 06 الأحد , صفر, 1430

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).