Abstract
We have investigated the properties of 100% phosphoric acid (H 3 PO 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.
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