Preliminary ab initio Calculations on Pt (3D,1S) – O2 Interaction | Biomedgrid

Potential energy surfaces (PES) of the 3D(5d96s1) ground state and 1S(3d10) lowest excited state of the Pt-O2 interaction were achieved by using variational and perturbative MRCI and pseudopotential relativistic methodologies in order to obtain distances and energies of adsorption. Platinum atom RECP xenon type was calculated through Gaussian basis set contracted to triple-zeta scheme (3s1p4d)/ (111/1/211), while oxygen atom RECP helium type was calculated through Gaussian basis set contracted to double- zeta scheme (4s4p1d)/ (111/1/211). These calculations have been carried out based on good results obtained for Pt-O and O-O interactions in agreement with experimental data, then we used the same basis sets to calculate Pt+O2 interactions.