Quantum Monte Carlo Study of the Protonated Water Dimer.

  title={Quantum Monte Carlo Study of the Protonated Water Dimer.},
  author={Mario Dagrada and Michele Casula and Antonino Marco Saitta and Sandro Sorella and Francesco Mauri},
  journal={Journal of chemical theory and computation},
  volume={10 5},
We report an extensive theoretical study of the protonated water dimer H5O2(+) (Zundel ion) by means of the highly correlated variational Monte Carlo and lattice regularized Monte Carlo approaches. This system represents the simplest model for proton transfer (PT), and a correct description of its properties is essential in order to understand the PT mechanism in more complex aqueous systems. Our Jastrow correlated AGP wave function ensures an accurate treatment of electron correlation. By… 
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