Ab initio simulations of water and water ions

• Published in: Journal of physics. Condensed matter Vol. 6; no. 23A; pp. A93 - A100
• Main Authors: Tuckerman, M E, Laasonen, K, Sprik, M, Parrinello, M
• Format: Journal Article Conference Proceeding
• Language: English
• Published: Bristol IOP Publishing 06.06.1994; Institute of Physics
• Subjects: Atoms; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Deuterium; Diffusion; Electron density of states and band structure of crystalline solids; Electron states; Exact sciences and technology; Hydrogen; Mathematical models; Molecular liquids; Molecular physics; Molecular structure; Other inorganic compounds; Oxides; Oxygen; Physics; Protons; Structure of solids and liquids; crystallography; Studies of specific liquid structures; Water; Water; Electronic structure; Hydrogen bonds; Theoretical study; Ab initio calculations; Energy-level density; Liquid structure
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/6/23A/010

Ab initio studies of H super(+) and OH super(-) in water reveal a variety of interesting structures. In the case of the OH super(-), an H sub(9)O super(-) sub(5) 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 super(+), there is strong evidence for the existence of the H sub(9)O super(+) sub(4) structure originally postulated by Eigen and coworkers. Proton migration in this system is relatively fast and is observed to occur via the Grotthus mechanism.