物理化学学报 >> 2003, Vol. 19 >> Issue (06): 553-556.doi: 10.3866/PKU.WHXB20030615

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对二甲苯分子和离子态振动光谱的理论计算

张嵩;朱荣淑;王艳梅;张冰   

  1. 中国科学院武汉物理与数学研究所,波谱与原子分子物理国家重点实验室，武汉　430071
  • 收稿日期:2002-09-19 修回日期:2002-12-02 发布日期:2003-06-15
  • 通讯作者: 张冰 E-mail:bzhang@wipm.ac.cn

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

Zhang Song;Zhu Rong-Shu;Wang Yan-Mei;Zhang Bing   

  1. State Key Laboratory of Magnetic Resonance and Atomic Molecular Physics, Wuhan Institute of Physics and Mathematics, Wuhan　430071
  • Received:2002-09-19 Revised:2002-12-02 Published:2003-06-15
  • Contact: Zhang Bing E-mail:bzhang@wipm.ac.cn

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摘要： 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341 cm－1处谱峰的振动模为3.

关键词: 从头算, 振动频率, 对二甲苯

Abstract: 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.

Key words: Ab initio, Vibrational frequency, p-xylene