Molecular Structure, Vibrational Spectrum and Ionization Energy of m-Dimethoxybenzene

作     者：黄健涵 黄可龙 刘素琴 罗琼 

作者机构：College of Chemistry and Chemical EngineeringCentral South UniversityChangshaHunan410083China The State Key Laboratory of Molecular Reaction DynamicsInstitute of ChemistryChineseAcademy of Sciences Beijing100080China 

出 版 物：《Chinese Journal of Chemistry》 (中国化学（英文版）)

年 卷 期：2007年第25卷第9期

页      面：1238-1241页

核心收录：

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070303[理学-有机化学] 0703[理学-化学] 

基　　金：Project supported by the Science Foundation of CSU (No. 76112156) and the Postdoctoral Science Foundation of CSU (No. 748160000). Acknowledgments We gratefully thank Prof. TZENG  Wen-Bih (IAMS  Academia Sinica  Taipei) for providing the T0F-MS and helpful discussions 

主　　题：resonant two photon ionization vibrational spectrum ionization energy ab initio density functionaltheory 

摘      要：The optimized molecular geometries of the three rotamers of m-dimethoxybenzene in the ground So and electronically excited Sl states were predicted by ab initio and density functional theory （DFF） calculations. Their vibrational spectra in the St state were studied by one color resonant two photon ionization （1C-R2PI） method, and their ionization energies were measured by two color resonant two photon ionization （2C-R2PI） experiment. The optimized molecular geometries showed that the total energy of conformer a was the lowest in the So state. Most of the active vibrations assigned from the 1C-R2PI spectrum were found to be of the in-plane ring modes. The ionization energies （IE） of conformers a, b and c were determined to be 63521, 64487 and 63755 cm^-1, respectively.