引用本文:
Dong Met DU, Ai Ping FU, Zheng Yu ZHOU. Theory Study on Structures and Vibrational Frequencies of Pyruvic acid[J]. Chinese Chemical Letters,
2000, 11(5): 447-450.
Citation: Dong Met DU, Ai Ping FU, Zheng Yu ZHOU. Theory Study on Structures and Vibrational Frequencies of Pyruvic acid[J]. Chinese Chemical Letters, 2000, 11(5): 447-450.
Citation: Dong Met DU, Ai Ping FU, Zheng Yu ZHOU. Theory Study on Structures and Vibrational Frequencies of Pyruvic acid[J]. Chinese Chemical Letters, 2000, 11(5): 447-450.
Theory Study on Structures and Vibrational Frequencies of Pyruvic acid
摘要:
Density functional theory BLYP (using Becke's and Lee-Yang-Parr'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.
English
Theory Study on Structures and Vibrational Frequencies of Pyruvic acid
Abstract:
Density functional theory BLYP (using Becke's and Lee-Yang-Parr'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.
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Key words:
- Density functional theory
- / vibrational spectra
- / pyruvic acid
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