Basis Set Effects in Density Functional Calculations and BSSEcorrected on the Molybdate-Phosphonic acid Complex

Subject Areas : Journal of Physical & Theoretical Chemistry

M. H. Ghorbani ¹ , M. R. Talei-Bavil-Olyai ² , H. Aghaie ³

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Received: 2015-05-09 Accepted : 2015-05-09 Published : 2008-11-01

Keywords: Molybdate-Phosphonic Acid, DFT, BSSE,

Abstract :

In this research, this possibility was investigated the relative stablilty geometry and bindingenergies of the hydrogen bonds of Molybdate-Phosphonic Acid (MPA) complex in gas phase onthe basis of result of ab initio and DFT calculations. Three DFT methods have been applied forcalculations are B3LYP, BP86 and B3PW91 that have been studied in two series of basis sets:D95** and 6-31+G(d,p) for hydrogen and oxygen atoms; LANL2DZ for Mo and Phosphorus inwhich the basis set superposition error correction is also considered. At the B3LYP theory level, itis found that the best results for energetics and geometry of the ground state was obtained. TheBSSE begins to converge for all of Methods/basis sets. For hydrogen-bonded systems, most levelsof theory seem to give reasonable estimates of the known binding energies, but here, the bindingenergies after correction for BSSE are rather stable.