Ab Initio Molecular-Dynamics Simulation of Concentrated Phosphoric Acid(Cross-disciplinary Physics and Related Areas of Science and Technology)

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概要

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• We have investigated the properties of 100% phosphoric acid (H_3PO_4) in the liquid state by the combination of gradient-corrected density-functional theory and norm-conserving pseudopotentials. Various structural properties as well as the vibrational density of states have been calculated through molecular-dynamics simulations under the Born-Oppenheimer approximation. Proton transfer is found to occur frequently between adjacent PO_4 groups along the OH…O hydrogen bonds, which makes the single and double bonds indistinguishable.

• 社団法人日本物理学会の論文
• 2006-05-15

著者

• Tsuchida Eiji

  National Inst. Of Advanced Industrial Sci. And Technol. (aist) Ibaraki

• Tsuchida Eiji

  Research Institute For Computational Sciences Aist

関連論文

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• Augmented Orbital Minimization Method for Linear Scaling Electronic Structure Calculations(Condensed matter: electronic structure and electrical, magnetic, and optical properties)
• Ab Initio Molecular-Dynamics Simulation of Concentrated Phosphoric Acid(Cross-disciplinary Physics and Related Areas of Science and Technology)

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