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Understanding the hydration and diffusion of ions in water at the molecularlevel is a topic of widespread importance. The ammonium ion (NH$_4^+$) is anexemplar system that has received attention for decades because of its complexhydration structure and relevance in industry. Here we report a study of thehydration and the rotational diffusion of NH$_4^+$ in water using ab initiomolecular dynamics simulations and quantum Monte Carlo calculations. We findthat the hydration structure of NH$_4^+$ features bifurcated hydrogen bonds,which leads to a rotational mechanism involving the simultaneous switching of apair of bifurcated hydrogen bonds. The proposed hydration structure androtational mechanism are supported by existing experimental measurements, andthey also help to rationalize the measured fast rotation of NH$_4^+$ in water.This study highlights how subtle changes in the electronic structure ofhydrogen bonds impacts the hydration structure, which consequently affects thedynamics of ions and molecules in hydrogen bonded systems.

Hydration of NH$_4^+$ in Water: Bifurcated Hydrogen Bonding Structures and Fast Rotational Dynamics