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MILLIMETER WAVE SPECTROSCOPY OF THE INTERNAL ROTATION BANDS OF $^{20}$Ne-HCN AND $^{22}$Ne-HCN

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30459

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dc.creator Harada, Kensuke en_US
dc.creator Tanaka, Keiichi en_US
dc.creator Nanbu, Shinko en_US
dc.date.accessioned 2008-01-11T21:47:07Z
dc.date.available 2008-01-11T21:47:07Z
dc.date.issued 2005 en_US
dc.identifier 2005-RH-01 en_US
dc.identifier.uri http://hdl.handle.net/1811/30459
dc.description Author Institution: Department of Chemistry, Faculty of Science, Kyushu University,; Hakozaki, Higashiku, Fukuoka, 812-8581 JAPAN; Institute for Molecular Science, Okazaki, 444-8585, JAPAN en_US
dc.description.abstract The millimeter wave absorpion spectroscopy have been applied to the observation of the internal rotation bands of $^{20}$Ne-HCN and $^{22}$Ne-HCN. The band origins of the $\Sigma_1$-$\Sigma_0$ and $\Pi_1$-$\Sigma_0$ bands of $j$=1-0 were observed at 133 and 107 GHz, where $j$ denotes the quantum nomber for the HCN internal rotation. Most lines were split into hyperfine components due to the nuclear quadrupole interaction of the nitrogen nucleus. The observed frequencies were analyzed to improve an intermolecular potential energy surface (PES) by adding the parameters to the $ab initio$ PES and fitting them to the experimental data. Especially, the long range attractive terms of the PES were determined by the simultaneous analysis of the internal rotation bands of the both isotopic species. The PES thus obtained has a global minimum in the linear configuration (Ne$\cdots$H--C--N) with a well depth of 62.8 cm$^{-1} $, and a saddle point located in the anti-linear configuration (H--C--N$\cdots$Ne) which is higher by 16.50 cm$^{-1}$ than the global minimum. The ground rotation-internal rotation state (zero point energy level) is 6.5 cm$^{-1}$ higher than the well depth at the saddle point. The distance between the Ne atom and the center of mass of HCN along the minimum energy path is 4.243, 3.474, and 3.985 \AA\ in the linear, T-shaped, and anti-linear forms. The $\Sigma_2$-$\Sigma_1$, $\Sigma_2$-$\Pi_1$, $\Pi_2$-$\Sigma_1$, $\Pi_2$-$\Pi_1$, and $\Delta_2$-$\Pi_1$ bands of $j$=2-1 of $^{20}$Ne-HCN were also observed and assigned based on the prediction from the modified PES, which was accurate within 100 MHz. en_US
dc.language.iso English en_US
dc.title MILLIMETER WAVE SPECTROSCOPY OF THE INTERNAL ROTATION BANDS OF $^{20}$Ne-HCN AND $^{22}$Ne-HCN en_US
dc.type article en_US