دراسة الخواص الطيفية و الحرارية لجزيئة رباعي اوكسيد الزنك المعادل بالكبريت (ZnSO4)‎ باستخدام بطريقة (MNDO)‎ شبه التجريبية

الملخص EN

The study in this search of spectral and thermal properties for molecule (ZnSO4); where the study included the calculation of the space geometrical shapes through the bond dimensions, angle values and surface angles by using semi-empirical programs and method (MNDO/pm3) (Modified neglect of differential over lap).

Also, the study include plot of the molecules potential energy curve by changing the bond length between atom of Zinc and atom of Oxygen (Zn-O); then the calculation of the spectral dissociation energy which was for (ZnSO4) (De=5.83eV); also molecules primitive vibration frequencies located with in infrared region from spectrum ranged which was for (ZnSO4) between (106.10-998.22)cm-1.

In addition the (12) primitive vibration patterns described for the molecule; also; the moment of inertia for molecules which was molecule has unequal three primitive values : IA=0.216385cm-1; IB=0.048999cm-1, IC=0.039952cm-1.

Also the dipole moment for molecules was calculate; was (0.6898Debye).

Also orbital energy values calculation (EHOMO) and (ELUMO) were: (EHOMO=-10.61249eV) and (ELUMO=0.27350eV); and from these values; ionization energy calculated for molecule by take absolute values to (EHOMO); which was (I.P.=10.61249eV); and from energy levels; energy gap values was calculate which was (Eg=10.33899eV).

After that the energy levels were represented in (2D) and (3D).

The total charge density and static electricity potential for molecules were calculate and represented in (2D) and (3D) computer generated shapes.

The thermodynamic properties for molecules like heat of formation; enthalpy, entropy, heat capacity in addition the free Gibbs energy were calculate at room temperature (298K).

The heat of formation for molecule (-19.683 Kcal/mol), the enthalpy (4312.20 Cal/mol) , the heat capacity (21.907Cal/mol/K) , the entropy (79.431 Cal/mol/K) and the Free Gibbs energy (-192305 Cal/mol).