Calculation of the Second Virial Coefficient of The TMGa Molecule

Abstract

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.