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- W2348653650 abstract "Selecting 6-31G(d,p),6-311++G(2df,2pd),6-311++G(3df,3pd),cc-PVTZ,AUG-cc-PVTZ basis sets,the energies,equilibrium structure,and harmonic frequency of the ground states of AlC and SiC molecules are calculated using density functional theory(B3LYP) method and quadratic CI method including single,double and triple substitutions(QCISD(T)).Based on the theory of atomic and molecular statics,the reasonable dissociation limit and dissociation energy of the ground states of AlC and SiC molecules are derived.By comparing the results of calculations with experimental data,the potential energy surface of the ground states of AlC and SiC molecules are scanned selecting QCISD(T)/6-311++G(3df,3pd)method.The potential energy curves of the ground states of AlC and SiC molecules are obtained by least square fitting to the Murrell-Sorbie potential energy function.The spectroscopic parameters(Be,αe,ωe,ωeχe) and force constants(f2,f3,f4) are calculated and compared with experimental results.It indicate that the results of calculations are in good agreement with the experimental data." @default.
- W2348653650 created "2016-06-24" @default.
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- W2348653650 date "2007-01-01" @default.
- W2348653650 modified "2023-09-24" @default.
- W2348653650 title "The quantum mechanical calculations on the molecular structure and analytical potential energy function of the ground states of AlC and SiC molecules" @default.
- W2348653650 hasPublicationYear "2007" @default.
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