期刊
JOURNAL OF APPLIED SPECTROSCOPY
卷 78, 期 3, 页码 326-336出版社
SPRINGER
DOI: 10.1007/s10812-011-9466-1
关键词
ab initio calculation; density functional theory; IR spectrum; N,N-dimethylformamide (DMF); force-field scaling
类别
We present results of ab initio and DFT calculations of the structure and IR vibrational spectra of the monomer and dimers of N,N-dimethylformamide (DMF). The calculations were carried out in the B3LYP/cc-pVDZ approximation with subsequent force-field scaling. The calculated characteristics of the vibrational spectra of DMF show satisfactory agreement with experimental values, allowing them to be used in spectral and structural analysis.
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