Large Amplitude Motion in 9-Methylanthracene:High-Resolution Spectroscopy and Ab Initio Theoretical Calculation  

作　　者：Masaaki Baba Ayumi Kanaoka Akiko Nishiyama Masatoshi Misono Takayoshi Ishimoto Taro Udagawa 

机构地区：[1]Division of Chemistry,Graduate School of Science,Kyoto University,Kyoto 606-8502,Japan [2]Institute of Physics,Faculty of Physics,Astronomy and Informatics,Nicolaus Copernicus University in Torun,Torun 87-100,Poland [3]Department of Applied Physics,Faculty of Science,Fukuoka University,Jonan-ku,Fukuoka 814-0180,Japan [4]Association of International Arts and Science Institute of Natural Science,Yokohama City University,Kanazawa-ku,Yokohama 236-0027,Japan [5]Department of Chemistry and Biomolecular Science,Faculty of Engineering,Gifu University,Yanagido,Gifu 501-1193,Japan

出　　处：《Chinese Journal of Chemical Physics》2020年第1期8-12,共5页化学物理学报（英文）

摘　　要：CH3 internal rotation is one of the typical large amplitude motions in polyatomic molecules,the spectral analysis and theoretical calculations of which,were developed by Li-Hong Xu and Jon Hougen.We observed a Doppler-free high-resolution and high-precision spectrum of 9-methylanthracene(9MA)by using the collimated supersonic jet and optical frequency comb techniques.The potential energy curve of CH3 internal rotation is expressed by a six-fold symmetric sinusoidal function.It was previously shown that the barrier height(V6)of 9MA-d12 was considerably smaller than that of 9MA-h12[M.Baba,et al.,J.Phys.Chem.A 113,2366(2009)].We performed ab initio theoretical calculations of the multicomponent molecular orbital method.The barrier reduction by deuterium substitution was partly attributed to the difference between the wave functions of H and D atomic nuclei.

关 键 词：CH3 internal rotation 9-Methylanthracene High-resolution spectroscopy Optical frequency comb Ab initio caclulation 

分 类 号：O657.3[理学—分析化学] O625.15[理学—化学]