1 research outputs found
Tunneling and delocalization in hydrogen bonded systems: a study in position and momentum space
Novel experimental and computational studies have uncovered the proton
momentum distribution in hydrogen bonded systems. In this work, we utilize
recently developed open path integral Car-Parrinello molecular dynamics
methodology in order to study the momentum distribution in phases of high
pressure ice. Some of these phases exhibit symmetric hydrogen bonds and quantum
tunneling. We find that the symmetric hydrogen bonded phase possesses a
narrowed momentum distribution as compared with a covalently bonded phase, in
agreement with recent experimental findings. The signatures of tunneling that
we observe are a narrowed distribution in the low-to-intermediate momentum
region, with a tail that extends to match the result of the covalently bonded
state. The transition to tunneling behavior shows similarity to features
observed in recent experiments performed on confined water. We corroborate our
ice simulations with a study of a particle in a model one-dimensional double
well potential that mimics some of the effects observed in bulk simulations.
The temperature dependence of the momentum distribution in the one-dimensional
model allows for the differentiation between ground state and mixed state
tunneling effects.Comment: 14 pages, 13 figure