HF and DFT STUDIES of DISODYUM OKTABORAT TETRAHIDRAT

:Inorder to obtain abundant and high quality products, Nitrogen, Phosporus and Potassium based fertilizers are not enough to provide balanced nutrition in plants [1]. In modern agricultural industry, there are some elements, which should not be inevitable for feeding of the plants. On the top of these elements, bor directly affect the quality of products, but the amount of it should be determined carefully. Its possible side effects can be reduced by decreasing or increasing the amount of the H2O molecule [2]. As a preliminary work, in this study, Disodyum Oktaborat Tetrahidrat (Figure 1) used as boron fertilizer are optimized via performing Hartree–Fock (HF) and DFT (B3LYP) methods with STO-3G and 6-311++G(d,p) basis set [3]. The energetic and structural quantities such as, HOMO-LUMO energies, zero point energies, vibrational frequencies, bond lengths and bond angels fort he obtimized compounds were examined and it was investigated the changes in the values of the considered parameters with respect to the different amount of H2O molecules. It is observed that the considered molecular systems can be studied with the selected methodolgy. Figure