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Large Amplitude Motion in 9-Methylanthracene: High-Resolution Spectroscopy and Ab Initio Theoretical Calculation
Masaaki Baba*1, Ayumi Kanaoka1, Akiko Nishiyama2, Masatoshi Misono3, Takayoshi Ishimoto4, Taro Udagawa5
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 Toruń, Toruń 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
Abstract:
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-d12 [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.
Key words:  CH3 internal rotation, 9-Methylanthracene, High-resolution spectroscopy, Optical frequency comb, Ab initio caclulation
FundProject:
利用高分辨率光谱和从头算理论研究9-甲基蒽的大振幅运动
Masaaki Baba*1, Ayumi Kanaoka1, Akiko Nishiyama2, Masatoshi Misono3, Takayoshi Ishimoto4, Taro Udagawa5
1.日本京都大学理学研究院化学系,京都 606-8502;2.波兰哥白尼大学物理、天文和信息学院物理研究所,托伦 87-100;3.日本福冈大学理学院应用物理系,福冈市城南区 814-0180;4.日本横滨市立大学国际艺术与自然科学研究所协会, 横滨金泽区 236-0027;5.日本岐阜大学工程学院化学与生物分子科学系, 岐阜柳堂 501-1193
摘要:
本文利用平行超音速射流和光频梳技术观察到9-甲基蒽(9MA)的多普勒的高分辨率和高精度光谱. CH3内部旋转的势能曲线用六重对称正弦函数表示. 之前报道的9MA-d12的势垒(V6)远远低于9MA-h12[M. Baba, et al., J. Phys. Chem. A 113, 2366 (2009)]. 本文对多组分分子轨道法进行从头算方法的理论计算. 氘代取代势垒降低的部分原因是H和D原子核的波函数不同.
关键词:  CH3内部旋转,9-甲基蒽,高分辨率光谱,光频梳,从头算
DOI:10.1063/1674-0068/cjcp1910188
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