Density functional theory calculation of boron basis molecular and crystal structures

This study deal with the calculation of physical and chemical properties of somenon linear optical boron based molecules with the use of Gaussian 03W andCastep programs. The structural parameters and the electronic and spectralfeatures of B3O5, LiB3O5, NaB3O5, KB3O5, Na2BB4O7 were elucidated usingB3LYP hybrid approach in density function theories. Potential energy surfaceand frequency - intensity plots were drawn. All the these calculations werecarried out with Gaussian 03W software. The bond lengths, bond angles anddensities of states were calculated with the use of Ca-PZ model of LDAapproach in density function theory. All the calculations were performed usingCastep program. The results were in good compliance with literature.