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Ab initio simulations of water and water ions

1994; IOP Publishing; Volume: 6; Issue: 23A Linguagem: Inglês

10.1088/0953-8984/6/23a/010

1361-648X

Mark E. Tuckerman, Kari Laasonen, Michiel Sprik, Michele Parrinello,

Advanced Chemical Physics Studies

Ab initio studies of H+ and OH- in water reveal a variety of interesting structures. In the case of the OH-, an H9O5- structure is observed in which the four hydrogen bonds with the ligands lie in a plane that also contains the oxygen atom of the anion. In the case of H+, there is strong evidence for the existence of the H9O4+ structure originally postulated by Eigen and coworkers. Proton migration in this system is relatively fast and is observed to occur via the Grotthus mechanism.