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

Masaaki Baba; Ayumi Kanaoka; Akiko Nishiyama; Masatoshi Misono; Takayoshi Ishimoto; Taro Udagawa

doi:10.1063/1674-0068/cjcp1910188

Volume 33 Issue 1

Feb. 2020

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Masaaki Baba, Ayumi Kanaoka, Akiko Nishiyama, Masatoshi Misono, Takayoshi Ishimoto, Taro Udagawa. Large Amplitude Motion in 9-Methylanthracene: High-Resolution Spectroscopy and Ab Initio Theoretical Calculation[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 8-12. doi: 10.1063/1674-0068/cjcp1910188

Citation:

Masaaki Baba, Ayumi Kanaoka, Akiko Nishiyama, Masatoshi Misono, Takayoshi Ishimoto, Taro Udagawa. Large Amplitude Motion in 9-Methylanthracene: High-Resolution Spectroscopy and Ab Initio Theoretical Calculation[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 8-12. doi: 10.1063/1674-0068/cjcp1910188

Citation:

Masaaki Baba, Ayumi Kanaoka, Akiko Nishiyama, Masatoshi Misono, Takayoshi Ishimoto, Taro Udagawa. Large Amplitude Motion in 9-Methylanthracene: High-Resolution Spectroscopy and Ab Initio Theoretical Calculation[J]. Chinese Journal of Chemical Physics , 2020, 33(1): 8-12. doi: 10.1063/1674-0068/cjcp1910188

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

doi: 10.1063/1674-0068/cjcp1910188

a.
Division of Chemistry, Graduate School of Science, Kyoto University, Kyoto 606-8502, Japan
b.
Institute of Physics, Faculty of Physics, Astronomy and Informatics, Nicolaus Copernicus University in Toruń, Toruń 87-100, Poland
c.
Department of Applied Physics, Faculty of Science, Fukuoka University, Jonan-ku, Fukuoka 814-0180, Japan
d.
Association of International Arts and Science Institute of Natural Science, Yokohama City University, Kanazawa-ku, Yokohama 236-0027, Japan
e.
Department of Chemistry and Biomolecular Science, Faculty of Engineering, Gifu University, Yanagido, Gifu 501-1193, Japan

More Information

Corresponding author: Masaaki Baba, E-mail: baba@kuchem.kyoto-u.ac.jp
Received Date: 2019-10-27
Accepted Date: 2019-12-13
Publish Date: 2020-02-27

Abstract

Abstract

CH$_3$ 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 CH$_3$ internal rotation is expressed by a six-fold symmetric sinusoidal function. It was previously shown that the barrier height ($V_6$) of 9MA-$d_{12}$ was considerably smaller than that of 9MA-$h_{12}$ [M. Baba, et al., J. Phys. Chem. A 113 , 2366 (2009)]. We performed ab initio theoretical calculations of the multi-component 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.
- CH₃ internal rotation,
- 9-Methylanthracene,
- High-resolution spectroscopy,
- Optical frequency comb,
- Ab initio caclulation

^†Part of the special topic on "The 3rd Asian Workshop on Molecular Spectroscopy"

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References(26)

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