Quantum structural fluctuations of protonated water clusters (H2O) H+ (n = 1 − 4) studied by variational molecular dynamics method

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Abstract In this study, we propose an efficient method to optimize trial wavefunction of many-body ground states using a variational molecular dynamics method [S. Miura, Chem. Phys. Lett. 482 (2009) 165] and apply our method to investigate the quantum properties of protonated water clusters (H2O)nH+ up to n = 4. The anharmonicity of the protonated water clusters is carefully discussed by comparing the results with standard harmonic approximation. We find that the nuclear wavefunction of the protonated water clusters for n = 3 and 4 is delocalized in the configuration space, which is the primary source of the anharmonicity, spreading to cover multiple local minima on the potential energy surface.

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