对二甲苯分子和离子态振动光谱的理论计算

A Theoretical Calculation of the Vibrational Spectra of p-xylene and Its Cation

利用Gaussian98从头计算程序在6-31G计算水平下对对二甲苯(p-C8H10)分子和离子态进行了几何优化及其振动光谱的理论计算.计算的分子第一激发态振动光谱与实验结果相当符合,同时计算了离子态的振动频率,并对实验的离子振动光谱谱峰进行标识,其中在341cm-1处谱峰的振动模为3.

Geometrical optimization and theoretical calculation of the vibrational spectra of p-xylene (p-C8H10) and its cation were performed using the 6-31G** basis sets of the Gaussian98 program. The primary peaks of spectra of the first excited state are verified and the results are in good agreement with the experimental values. The peaks of spectra. of ionic state are assigned using ab initio calculation, and the vibrational mode on 341 cm(-1) is 3.