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CsI分子とCs原子のCs交換反応の理論計算による考察

Theoretical investigation of the Cs exchange reaction between CsI molecule and Cs atom

小林 孝徳; 橋本 雅史; 横山 啓一

Kobayashi, Takanori; Hashimoto, Masashi; Yokoyama, Keiichi

Cs原子とCsIの間でのCs交換反応の可能性を議論するため、Cs-I-Csの三原子化合物の構造とその結合を解析した。さらに、二次元ポテンシャル曲面から反応断面積を簡便に求める方法を考案し、それをCsとCsIの交換反応の速度を求めるために使用した。Cs-I-Csの三原子化合物はその安定化エネルギーこそ12kcal mol$$^{-1}$$程度と小さかったが、化合物生成の際の電子移動は大きく、生成されるCs-I結合と、もともと存在したCs-I結合の区別がつかなくなってしまうことが示された。そして、交換速度定数は衝突エネルギーによってほとんど変わらないこと、気体の衝突頻度と同様の速度であることが予想された。

To investigate the possibility of the Cs exchange reaction between CsI molecule and Cs atom, we have analyzed the Cs-I-Cs triatomic molecule by using quantum chemistry calculation. And, by using the newly developed capture model, the Cs exchange reaction rate and its temperature dependence were also estimated. The stabilization energy for CsICs formation is calculated as 12 kcal mol$$^{-1}$$, which is much smaller than the calculated Cs-I bond energy of 82 kcal mol-1(spin-orbit correlation is not included). However, the bond lengths of both Cs-I are optimized as the same value (3.57 A). That is, Cs of CsI and colliding Cs atom cannot be distinguished if the triatomic structure is formed. And 2-dimensional potential energy surface around CsI against Cs atom shows that the reaction has no entrance barrier. The reaction rate was estimated to be the same value as the collision rate and little temperature dependence would be expected.

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