摘要
Density functional theory BLYP (using Becke's and Lee-Yang-Pars's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of pyruvic acid. The scaled B3LYP/6-31G* frequencies correspond well with available experimental assignment of the functional vibrational modes and the mean absolut devation is only 12.3cm^(-1).
Density functional theory BLYP (using Becke's and Lee-Yang-Pars's correlation functionals), ab initio Hartree-Fock (HF) and hybrid DFT/HF B3LYP calculations were carried out to study the structure and vibrational spectra of pyruvic acid. The scaled B3LYP/6-31G* frequencies correspond well with available experimental assignment of the functional vibrational modes and the mean absolut devation is only 12.3cm^(-1).
基金
This work was supported by the Natural Science Foundation of Shandong Province. the National Key Laboratory Foundation of Cry
