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タイトル: | Geometrical structure of benzene and naphthalene: ultrahigh-resolution laser spectroscopy and ab initio calculation. |
著者: | Baba, Masaaki Kowaka, Yasuyuki Nagashima, Umpei Ishimoto, Takayoshi Goto, Hitoshi Nakayama, Naofumi |
著者名の別形: | 馬場, 正昭 |
キーワード: | ab initio calculations bond lengths molecular configurations organic compounds vibrational states |
発行日: | Aug-2011 |
出版者: | American Institute of Physics |
誌名: | The Journal of chemical physics |
巻: | 135 |
号: | 5 |
論文番号: | 054305 |
抄録: | Geometrical structures of the isolated benzene and naphthalene molecules have been accurately determined by using ultrahigh-resolution laser spectroscopy and ab initio calculation in a complementary manner. The benzene molecule has been identified to be planar and hexagonal (D(6h)) and the structure has been determined with accuracies of 2 × 10(-14) m (0.2 mÅ; 1 Å = 1 × 10(-10) m) for the C-C bond length and 1.0 × 10(-13) m (1.0 mÅ) for the C-H bond length. The naphthalene molecule has been identified to be symmetric with respect to three coordinate axes (D(2h)) and the structure has been determined with comparable accuracies. We discuss the effect of vibrational averaging that is a consequence of zero-point motions on the uncertainty in determining the bond lengths. |
著作権等: | © 2011 American Institute of Physics |
URI: | http://hdl.handle.net/2433/147245 |
DOI(出版社版): | 10.1063/1.3622766 |
PubMed ID: | 21823698 |
出現コレクション: | 学術雑誌掲載論文等 |
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