A DFT STUDY OF MOLYBDATE-PHOSPHONIC ACID COMPLEX

Abstract

The relative stability of Molybdate-Phosphonic Acid (MPA) Complex in gas phase has been carried out using Density Functional Theory (DFT) methods. The methods used for calculations are B3LYP, BP86 and B3PW91, with three series of basis sets: D95**, 6-31+G (d,p) and 6-31++G (d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus. Predicted geometry and relative stability are discussed. Equilibrium geometry in the ground electronic state energy has been calculated for 1:1 complex. The best result for energetic and geometrical ground state was obtained with Becke3LYP calculations. The Basis Set Superposition Error (BSSE) begins to converge for all methods/basis sets. For this complex, most levels of theory seem to give reasonable estimates of the known binding energies, but here, too, the BSSE overwhelms the reliability of the binding energies for these basis sets.