Ab initio molecular-dynamics simulation of concentrated phosphoric acid

被引：29

作者：

Tsuchida, Eiji ^{[1
]}

机构：

[1] Natl Inst Adv Ind Sci & Technol, AIST, Res Inst Computat Sci, Tsukuba, Ibaraki 3058568, Japan

来源：

JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN | 2006年 / 75卷 / 05期

关键词：

density-functional theory; finite-element method; Born-Oppenheimer dynamics; proton transfer;

D O I：

10.1143/JPSJ.75.054801

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We have investigated the properties of 100% phosphoric acid (H3PO4) 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 PO4 groups along the OH center dot center dot center dot O hydrogen bonds, which makes the single and double bonds indistinguishable.

引用

页数：5

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