A seven-dimensional quantum dynamics study of the dissociative chemisorption of H2O on Cu(111): effects of azimuthal angles and azimuthal angle-averaging.

ABSTRACT: We report the first seven-dimensional quantum dynamics study for the dissociative chemisorption of H2O on Cu(111) using the time-dependent wave-packet approach, based on an accurate nine-dimensional potential energy surface (PES), which is newly developed by neural network fitting to ∼80 000 density functional theory points. This seven-dimensional quantum model allows the examination of the influence of azimuthal angles and also the investigation of the quantitative relationship between the seven-dimensional (7D) dissociation probabilities and those results calculated by the six-dimensional (6D) model with the flat surface approximation. The reactivity strongly depends on the azimuthal rotations due to different barrier heights. Very large differences are seen between the 7D dissociation p

SUBMITTER: Liu T 

PROVIDER: S-EPMC5965058 | biostudies-literature | 2016 Mar

REPOSITORIES: biostudies-literature