Solvation and hydrogen-bonding effects on proton wires
Article Abstract:
The non-equilibrium real-time quantum dynamics of proton transport along water chains in the presence of solvating water molecules was simulated using the multiconfigurational molecular dynamics with quantum transitions (MC-MDQT) method. The simulations indicated that solvation and hydrogen bonding significantly impact the proton-transport process and that quantum effects such as hydrogen tunneling and nonadiabatic transitions play an important role.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1999
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Quantum nuclear ab initio molecular dynamics study of water wires
Article Abstract:
A study was conducted to analyze the structure of linear water wires supporting an excess proton using ab initio path integral molecular dynamics. Electron exchange and correlation were characterized at the generalized gradient approximation level. An equilibrium tetramer complex was utilized to carry out the capped water experiment. Experimental results indicated that nuclear quantum effects support a minor role in small linear clusters.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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Quantum dynamics of an excess proton in water using an extended empirical valence-bond Hamiltonian
Article Abstract:
Molecular dynamics simulations using the extended multistate valence-bond Hamiltonian model were performed to investigate the quantum dynamics of an excess proton in water. Results showed that the quantum delocalization points to the H5O2+ structure with respect to the tetrahedral H9O4+ structure. The quantum effects indicate that the prevalent form of the hydrated proton is H5O2+ rather than H3O+ or H9O4+.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 1998
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