The coordinate system used in the quantum dynamical model and the three rotational axes of H2O.
Comparison of probabilities for dissociative chemisorption of H2O on Cu(111) obtained from the original and modified PESs, the vibrational states are labeled as (n 1, n 2, n 3), which are quantum numbers of symmetric stretching, bending, and asymmetric stretching modes, respectively.
Adiabatic evolution of frequencies for the generalized normal modes along the reaction path (upper panel), and vibrationally adiabatic potentials for various H2O vibrational states (lower panel). The numerical labels correspond to the asymmetric stretching (1), symmetric stretching (2), and bending (3) modes of the H2O reactant, as well as its hindered rotation ((4) and (5)).
Probabilities for dissociative chemisorption of various rotational states (labeled as ) of H2O (M = 0) on Cu(111).
(Upper panel) Correlation between the calculated reaction probabilities and the effective potential defined in the text for various H2O low-lying rotational states (M = 0). The symbols are from the calculations and the line is the linear fit of the data, meant to guide the eyes. (Lower panel) Potential energy curve as a function of θ2 or φ, with other coordinates fixed at transition state, which is labeled in the plot. See text for details.
Dependence of dissociative chemisorption probabilities of H2O on Cu(111) on the initial orientation of H2O, namely, the M quantum number.
M-averaged probabilities for dissociative chemisorption of various rotational states of H2O (labeled as ) on Cu(111).
Comparison of calculated and experimental rotational energy levels (in cm−1) on the vibrational ground state of H2O. (The zero point energy is 4390.72 cm−1 .)
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