Large amplitude motion in 9-methylanthracene: High-resolution spectroscopy and Ab Initio theoretical calculation
| العنوان: | Large amplitude motion in 9-methylanthracene: High-resolution spectroscopy and Ab Initio theoretical calculation |
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| المؤلفون: | Taro Udagawa, Masatoshi Misono, Masaaki Baba, Ayumi Kanaoka, Akiko Nishiyama, Takayoshi Ishimoto |
| المصدر: | Chinese Journal of Chemical Physics. 33:8-12 |
| بيانات النشر: | AIP Publishing, 2020. |
| سنة النشر: | 2020 |
| مصطلحات موضوعية: | Physics, Polyatomic ion, Ab initio, 02 engineering and technology, 010402 general chemistry, 021001 nanoscience & nanotechnology, 01 natural sciences, Potential energy, 0104 chemical sciences, Amplitude, Deuterium, Atomic nucleus, Molecular orbital, Physical and Theoretical Chemistry, Atomic physics, 0210 nano-technology, Spectroscopy |
| الوصف: | 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. |
| تدمد: | 2327-2244 1674-0068 |
| الوصول الحر: | https://explore.openaire.eu/search/publication?articleId=doi_________::41e5d0edcac2fdd5a8cb2cc4238ca9c3Test https://doi.org/10.1063/1674-0068/cjcp1910188Test |
| رقم الانضمام: | edsair.doi...........41e5d0edcac2fdd5a8cb2cc4238ca9c3 |
| قاعدة البيانات: | OpenAIRE |
| تدمد: | 23272244 16740068 |
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