Geometric Isotope Effect on Low Barrier Hydrogen-Bonding Systems of Acetic Acid Dimer, Formic Acid Dimer, and Their Anionic Clusters by Using the Multi-Component Molecular Orbital Method
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概要
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The geometric isotope effect (GIE) on low barrier hydrogen-bonded systems of acetic acid dimer, formic acid dimer, and their anion clusters is analyzed by HF and hybrid DFT levels of the multi-component molecular orbital (MC_MO) method, which directly includes nuclear quantum effect of proton/deuteron. Our optimized geometries for both neutral and anionic species with HF level of MC_MO method have reproduced the overall tendency of the GIE of the corresponding experimental ones. On the other hand, the results for anionic clusters with hybrid BHandHLYP functional of MC_MO method give poor agreement due to the underestimation of the barrier height of hydrogen-bonding. Our multi-component analysis clearly demonstrates that the hydrogen-bonding interaction energy is strongly affected by the distribution of nuclear wavefunction.
- 2010-12-30
著者
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KANEKO Masato
Quantum Chemistry Division, Graduate School of Science, Yokohama-city University
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UDAGAWA Taro
Quantum Chemistry Division, Graduate School of Science, Yokohama-city University
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Tachikawa Masanori
Quantum Chemistry Div. Graduate School Of Sci. Yokohama-city Univ.
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宇田川 太郎
岐阜大工
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Udagawa Taro
Present Address: Dep. Of Chemistry Fac. Of Engineering Gifu Univ.
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Kaneko Masato
Quantum Chemistry Division Graduate School Of Science Yokohama-city University
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Udagawa Taro
Quantum Chemistry Division Graduate School Of Science Yokohama-city University
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