A New Modification of Morse Potential Energy Function

محورهای موضوعی : 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 (-)

تاریخ دریافت : 1394/02/19 تاریخ پذیرش : 1394/02/19 تاریخ انتشار : 1387/11/13

کلید واژه: Potential energy, Morse functi, BSSE, TSPP,

چکیده مقاله :

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).