Minimum energy path (top panel) in eV for the PES of the ground state of . Four lower panels: contour plots of the PES as a function of the two Jacobi distances, and obtained in reactant Jacobi coordinates for the angles , , , and (with ). The contours correspond to 0, 0.8, 1.3, 1.5, 2, 3, and 4 eV.
Lower panel: calculated MEP for the insertion of in . Only the states of and symmetry are displayed for clarity. Top panel: energy of the , , and orbitals obtained along the MEP. The contributions of the Au atomic orbitals at long distances are included.
Amplitudes of the , , and for different values along the MEP of Fig. 2.
Comparison between WP and QCT reaction probabilities obtained at total angular momentum . Continue and dashed lines show WP and QCT results, respectively. Top panel: total and vibrational reaction probabilities as a function of collision energy. Bottom panel: rotational probabilities obtained using WP and QCT calculations for some selected energies and final vibrational state .
Evolution of internuclear distances with time for a collision energy of 1.8 eV (top panel) and 3 eV (bottom panel).
reactive cross sections obtained with the QCT method. Top panel: total and vibrationally resolved reaction cross section as a function of collision energy. Bottom panel: rotationally resolved cross sections for some selected energies and states.
Total and vibrationally resolved DCSs of the reaction for selected collision energies.
Top panel: fraction of the available energy of products in vibration, rotation, or translation. Bottom panel: probability of reaching a given value, interpreted as the insertion probability, as a function of collision energy.
Comparison of the energy levels of neutral gold.
Comparison of the and spectroscopic constants.
Stationary points of the fitted ground electronic state.
Electronic configurations and main coefficients for the expansion of the icMRCI wave function for the lowest electronic states of the in the point group at the conical intersection between the and states.
Parameters used in the WP calculations in reactant Jacobi coordinates for the reaction.
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