Geometric optimization is played an important to manufacture and design materials in many implementations. Therefore the choice of optimization method is of considerable significance to easily solve the problems. In this work, the ground state geometries for bisphenol A and phosgene that manufacture polycarbonate have been optimized using the Hartree-Fock method with different basis sets. The optimization results for bisphenol A and phosgene are compared with theoretical and experimental data. The obtained optimizations results have been shown that our data are in agreement with the literature and experimental data.
In this work, interaction energy values were calculated using ab initio method for Trimethylgallium (TMGa) molecule. For the Trimethylgallium molecules, the minimum energy values obtained by the ab initio method have been used to calculate second virial coefficient by placing in Yukawa potential. The obtained second virial coefficient results are compared to theoretical data reported in the literature. Furthermore, the obtained results for Yukawa potential compared to with other potentials such as Lennard Jones (12-6) potential and Morse potential in the literature. For most of the varied temperatures of the investigated TMGa molecule, the second virial coefficient predicted by theoretical result computations showed reasonable agreement with theoretical second virial coefficient values.
In this work, a new calculate method has been presented to calculate second virial coefficient with structure factor. The second virial coefficient for DNA have been defined using the calculated structure factor and the programmed fitting technique of Mathematica Software 7.0. The obtained results have been compared with theoretical data and shown in good agreement with literature.
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