A New Modification of Morse Potential Energy Function

Subject Areas : 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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Received: 2015-05-09 Accepted : 2015-05-09 Published : 2009-02-01

Keywords: Potential energy, Morse functi, BSSE, TSPP,

Abstract :

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).

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A New Modification of Morse Potential Energy Function