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In this paper, the reaction of small molecule C2H2+O2→CH2+CO2 is researched at the level of B3LYP/6-31G(d,p), using the method of quantum calculation, and the structures of reactant, transition states, intermediates and products, as well as the vibrational modes are gained. The characteristics of each structure in the reaction process are compared and analyzed. The reaction process is confirmed by IRC analysis, and the reaction barrier is obtained. At last, the charge distribution characters of each structure is analyzed.

The regularity of structural characteristics and infra-red spectrum distribution rules of dipropyl phthalate molecular and ion are studied by the method of b3lyp/6-31G(d). After researched, the result shows that the infra-red spectrum of dipropyl phthalate mainly lies in four different regions, according to vibration modes, which are (0 -400) cm −1 , (400 -1300) cm −1 , (1300 -1700) cm −1 and (1700 -4000) cm −1 . Compared to the spectrum of dipropyl phthalate, the intensity of the spectral line, number and the type of molecular vibration of dipropyl phthalate ion exist obvious difference. The strongest and secondary peaks of the spectral lines appear shift and blue shift respectively. In addition, there is no infrared activity and degeneracy in both infra-red spectrum.