The O-H Stretching Vibrational Overtones and Molecular Conformations of n-Propanol by CRD Spectroscopy
- Received Date: 2000-04-14
- Cavity ring down spectroscopy,n-propanol, Local mode theory, DFT, Overtone spec-troscopy. /
Abstract: The O-Hstretching vibrational overtone spectroscopy(υ= 4,5 ) ofn-propanol are mea-sured by Cavity Ring Down Spectroscopy (CRDS), where two peaks are observed for each level.These bands are simulated by several Gauss functions.They are assigned to the absorption of the O-Hstretch-ing vibrations of molecular conformations. The mechanical frequenciesωe, anharmonicitiesωeχeand dis-sociation energiesDare evaluated by Local Mode Theory(LM). The possible conformations of molecular are alsooptimized by Density Function Theory(DFT), B3LYP/6-311+G ** methodsand the cacu-lated O-Hstretching frequencies and stability are in good agreement with the experimental results.
|Citation:||Liu Yonglin, Xu Shucheng, Zhang Lei, Xu Yong, Jiang Bo, Sha Guohe, Zhang Cunhao, Xie Jinchun. The O-H Stretching Vibrational Overtones and Molecular Conformations of n-Propanol by CRD Spectroscopy[J]. Chinese Journal of Chemical Physics , 2000, 13(5): 513-520. doi: 10.1088/1674-0068/13/5/513-520|