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Quantum mechanical simulations of water and ammonia molecules and their clusters
Author(s) -
Cheng HaiPing,
Barnett R. N.,
Landman Uzi
Publication year - 1995
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560560866
Subject(s) - molecular dynamics , quantum tunnelling , quantum , chemistry , proton , molecule , chemical physics , density functional theory , quantum dynamics , electron transfer , computational chemistry , physics , quantum mechanics , organic chemistry
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 H 3 O + . © 1995 John Wiley & Sons, Inc.