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論文

Temperature effect on the absorption spectrum of the hydrated electron paired with a lithium cation in deuterated water

Lin, M.; 熊谷友多; Lampre, I.*; Coudert, F.*; 室屋裕佐*; Boutin, A.*; Mostafavi, M.*; 勝村庸介

Journal of Physical Chemistry A, 111(18), p.3548 - 3553, 2007/05

https://doi.org/10.1021/jp070615j

被引用回数：9 パーセンタイル：30.82(Chemistry, Physical)

The absorption spectra of the hydrated electron in 1.0 to 4.0 M LiCl or LiClO $_{4}$ D $_{2}$ O solutions were measured by pulse radiolysis techniques from room temperature to 300 $^{circ}$ C at a pressure of 25 MPa. The results show that when the temperature is increased and the density is decreased, the spectrum of the electron in presence of a lithium cation is shifted to lower energies. Quantum classical molecular dynamics (QCMD) simulations of an excess electron in bulk water and in the presence of a Li $^{+}$ have been performed to compare with the experimental results. According to the QCMD simulations, the change in the shape of the spectrum is due to one of the three p-like excited states of the solvated electron destabilized by core repulsion. The study of s to p transition energies for the three p excited states reveals that for temperatures higher than room temperature, there is a broadening of each individual s to p absorption band due to a less structured water solvation shell.

口頭

重水中における水和電子・リチウムイオンペアの吸収スペクトルに対する温度効果

Lin, M.; 熊谷友多; 室屋裕佐*; 勝村庸介; Lampre, I.*; Coudert, F.*; Boutin, A.*; Mostafavi, M.*

no journal, ,

In this work, we measure the absorption spectra of hydrated electron in D $_{2}$ O solutions containing different concentrations of Li+ cations at various temperatures by pulse radiolysis techniques, and perform quantum classical molecular dynamics (QCMD) simulations to explain the shift of the absorption spectra due to the combined effects of temperature and salt concentration.

口頭

重水中における水和電子・金属イオンペアの吸収スペクトルに対する温度効果

Lin, M.; 熊谷友多; 室屋裕佐*; 勝村庸介; Lampre, I.*; Coudert, F.*; Boutin, A.*; Mostafavi, M.*

no journal, ,

本研究は、さまざまな温度で異なる濃度のLi $^{+}$ 及びMg $^{2+}$ の陽イオンを含むD $_{2}$ O中の水和電子の吸収スペクトルをパルスラジオリシスにより測定するとともに、量子古典分子動力学法(QCMD)シミュレーションを用いて吸収スペクトルのシフトの温度や塩濃度の依存性を解析した。