Ground State Properties of Transition Metal Oxides

GROUND STATE PROPERTIES OF TRANSITION METAL OXIDES 

Calculated DFT properties listed in Table 1 were obtained from the fit of the ground-state potential energy curves to 12 points calculated around the energy minimum [32]. Dissociation energy has been corrected for basis set superposition error by a standard counterpoise technique. The local approximation to the exchange and correlation gives the best fit to bond distances, theoretical values differ by no more than 0.03 A (4%) from the experimental ones (see Table 1). Vibrational frequencies are also predicted to lie within 1 % off the experiment. One should remember, however, that other advanced quantum chemical methods give equally satisfactory results for these, basicaly one-electron quantities and that inclusion of nonlocal effects does not improve the DFT predictions. The dipole moment, fi, is much more sensitive 

DFT ground state properties of VO and MoO (Local and NonLocal) as compared to 

Bonding energies are the properties which are the most demanding upon the quality of the theoretical method. Therefore the best results are obtained for the best available approximation to the exchange-correlation potential. De values for both monoxides 

Systematic analysis of the data with respect to different schemes of density functional calculations given in Table 1 shows clearly that the model core potential (MCP) describing inner electrons in molybdenum gives rise to the results of the same quality as the all-electron calculations. Not only is the use of MCP for heavy atom calculations justified by numerical efficiency but also it may incorporate part of relativistic effects, which may be crucial in describing properties of such atoms. This tendency has been checked and found to be valid also for other states of MoO thus from now on only the frozen core approximation for molybdenum will be presented. 

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