ガス相赤外線スペクトルのプロトン化された水ダイマー

Knut R Asmis¹, Nicholas L Pivonka, Gabriele Santambrogio

¹Institut für Experimentalphysik, Freie Universität Berlin, Arnimallee 14, D 14195 Berlin, Germany. asmis@physik.fu-berlin.de

Science (New York, N.Y.)

|February 8, 2003

まとめ

水中の陽子移動は,陽子化された水ダイマー (H5O2+) の赤外線光譜を用いて研究されました. 重要な振動帯は,水系における共有された陽子とインターモードカップリングの詳細を明らかにします.

科学分野:

物理化学物理化学について
スペクトロスコーピーは,スペクトロスコーピーを用います.
コンピューティング・ケミストリー

背景:

陽子化された水ダイマー (H5O2+) は,水中の陽子移動を理解するための基本的なモデルです.
陽子伝達は,多くの化学的および生物学的プロセスにおいて極めて重要です.

研究の目的:

陽子化された水二重体の振動動的動態を調査するために.
潜在エネルギー表面の共有プロトン領域を検知する.

主な方法:

冷やされたH5O2+およびD5O2+イオンの赤外線光解離スペクトロスコーピー.
620~1900cm-1のスペクトルの測定
多次元量子計算による比較.

主要な成果:

1600cm-1以下で3つの強い吸収帯が観察されました.
第4の帯は,H5O2+の1740cm-1で検出された.
低エネルギー帯はO...H+...Oの振動に割り当てられ,高エネルギー帯はターミナル水の曲線に割り当てられています.

結論:

振動スペクトルは,共有された陽子のダイナミクスへの直接的な洞察を提供します.
インターモードカップリングは,陽子転送システムにおいて重要な役割を果たします.
実験と計算の結果は一致し,割り当てを検証する.

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