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Citation: Zhang Song, Zhu Rong-Shu, Wang Yan-Mei, Zhang Bing. A Theoretical Calculation of the Vibrational Spectra of p-xylene and Its Cation[J]. Acta Physico-Chimica Sinica, ;2003, 19(06): 553-556. doi: 10.3866/PKU.WHXB20030615 shu

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

1.
State Key Laboratory of Magnetic Resonance and Atomic Molecular Physics, Wuhan Institute of Physics and Mathematics, Wuhan　430071

Received Date: 19 September 2002
Available Online: 15 June 2003

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 od 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.
- Ab initio;Vibrational frequency;p-xylene
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