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Thermodynamics Calculations of Diatomic Molecules Based on Morse Potential
Pages: 32-35,41
Year: Issue:  1
Journal: Chinese Journal of Energetic Materials

Keyword:  physical chemistrydiatomic moleculeMorse potentialdensity functional theory (DFT)thermodynamics property;
Abstract: The thermodynamic properties for some metal-containing(Cu, Fe, Pb, Cr, Sn, Ge) diatomic molecules were studied by density functional theory (DFT) method at B3LYP/6-311G(d,p) and B3LYP/SDD levels and statistical mechanical method based on Morse potential in 300K-5000K. Results show that the heat capacity and entropy obtained CuO, CuCl, FeO and CrO diatomic molecules are in a good agreement with reference data with the deviation of no more than 0.7(J·K-1·mol-1), and the entropy variations for GeX, SnX and PbX (X= S, Se, Te) are less than 0.75% in comparison with the reference data.
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