![]() ![]() Where θ r =h 2/ 8 π 2 Ik B I is the moment of inertia δ r Since we have no temperature dependent terms in partitionįunctions, the electronic heat capacity and electronic motion energyĪnd internal energy are both zero Contribution from Rotational Motion The entropy due to electronic kinetic motion is: Where w is the degeneracy of energy level, E 0 E 1 E 2 This last contribution can be calculated from the electronic The translational entropy (which donate e factor which comes fromįinally, the heat capacity at constant volume is The translational partition function was used for evaluating Glycine in water and summarized as given next. The different types of motions were studied theoretically for Represented in Table indicating less conduction for large transferĭifferent contribution for Glycine in Water: Gap between last HOMO and other LUMO orbitals increase as Glycine in water can conduct electricity in good case. HOMO and first LUMO orbitals is 0.2294ev. The energy gap which is the difference between last Orbitals above it, like LUMO+1, LUMO+2, LUMO+3 and LUMO+4 The LUMO orbital is bigger one in comparsion to the Was appeared in last HOMO orbital which is jointed in lower filled HOMO as explained before in the last filled orbitals. Represented in Figure 1 which are HOMO-1, HOMO-2, HOMO-3. These orbitals obtained from alpha orbitals evaluatedįrom Gaussian 09 package. The HOMO and LUMO orbitals are evaluated theoretically andĭrawn in Figure 1 indicating the last fill orbital shape and minimumĮmpty orbital. The ZPVE was calculated for glycine in water. Obtain all 3N-6 vibrational modes, the total ZPVE is The zero-point vibrational energy ZPVE must be added to The zero-point vibrational energy (ZPVE or ZPE). Temperature, there are very small motions of molecules, which is The zero energy is defined as fullyĭissociated limit (free electrons and bore nuclei). Planck’s constant (h=6.626 x10 -23 J.S) h vk / k BT = Ɵ v,k Is defined as Where k B is Baltzmann constant ( k B= 1.38066 x10 -23 J/k), h is Vibrational energy K, level to be zero level, the corresponding For vibrational motion, we Choose the first The data which obtained from frequency analysis by the need of The translation, rotational motion and electronic contributions. Theoretical calculations were done from the contributions for The heat capacity can be evaluated by applying equation4:Įquations above mentioned will be used for estimation of theĪvailable thermodynamic for inorganic and organic compoundsįrom the given and evaluated partition functions. The thermal energy can also be obtained from the partition The translational, electronic, rotational and vibrational partition Where Q is the partition function (total ), the Q t, Q e, Q r, Q v, is The gas constant, k B is Boltzmann’s constant and Q is the partition Where and N A k B = R where N A is Avogadro’s number R is In water by the use of Gaussian 09 package are given below: Heat capacity resulting from the calculation frequencies for glycine The necessary equations used for evaluating entropy, energy, Get light on it and explain its solvent effect (Table 1). Study of the active compound glycine thermochemical properties to The very important point for the calculations is theĮstimation of partition function Q (V,T) which correspond to total In Gaussian 09 the ideal gasĪpproximation for non-interacting particles are used for startingĬalculations. (B3LYP) were studied in DFT method, 6-321G (D,P) basis sets The Beck’s 3- parametersĮxchange functional and Lee – Yang – Paar’s correlation functions Solute-solvent interaction picture by using Gaussian 09 program.ĭensity functional theory (DFT) were carried out on applying Obtaining the individual and specific micro data to illustrate the Table 1: Number of energy levels and their potential energies.įor accurate study, thermodynamic analysis is important for ![]()
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