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
(-)
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).
