Computational Chemistry and Molecular Modeling
Atomic, Molecular and Optical Physics
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
A new computer-based theoretical method was developed to study structures and electronic structures of hydrogen-bonded molecules and nanosize clusters, dynamics of proton transfer, and quantum enhancement of reaction rates. While Born-Oppenheimer molecular dynamics (BOMD) simulations allow investigations of the dynamics and thermodynamics of molecules and clusters, this method combines quantum path-integral techniques and density functional theory to treat simultaneously both electrons and hydrogen atoms quantum mechanically. Results from BOMD all-quantum simulations demonstrated the dynamics of proton transfer processes and described the quantum nature of the hydrogen in the protonated systems, respectively. The method also provides a measure of the tunneling enhancement of the “umbrella inversion” in H3O+. © 1995 John Wiley & Sons, Inc.
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