دراسة الخواص الطيفية و الحرارية لجزيئيتي (Se2Br2, Se2I2)‎

Abstract EN

in present work, we studied the spectroscopic and thermodynamic properties for (Se2Br2,Se2I2) molecules.

This study included the potential of bonds (Se-Br, Se-I).

The results showed that the spectral dissociation energy for(Se2Br2) molecule which was(4eV) and for(Se2I2) molecule was(3eV) and the vibration modes for the two molecules were studied.

From the results, the high occupied molecular orbital( HOMO) calculated equals (-9.58248evV) and (-9.44205ev)for (Se2Br2) and (Se2I2), respectively, also we calculated the total charge density and electrostatic potential in 2-D and 3-D.

The Thermodynamic properties behavior have been studied as a function of temperatures in the range (100-1000)K .

The results show that the heat of formation, enthalpy, heat capacity and entropy are increasing with increase the temperature, while Gibbs energy was decrease with the increasing the temperature.