Dutta, Joy ; Naskar, Koushik ; Adhikari, Satrajit ; Meyer, Jörg ; Somers, Mark F. (2022) Effect of surface temperature on quantum dynamics of D2 on Cu(111) using a chemically accurate potential energy surface The Journal of Chemical Physics, 157 (19). ISSN 0021-9606
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Official URL: http://doi.org/10.1063/5.0109549
Related URL: http://dx.doi.org/10.1063/5.0109549
Abstract
The effect of surface mode vibrations on the reactive scattering of D2, initialized in the ground rovibrational state (v = 0, j = 0), from a Cu(111) surface is investigated for different surface temperature situations. We adopt a time and temperature dependent effective Hamiltonian constructed by combining the linearly coupled many oscillator model and the static corrugation model potential within the mean-field approach. Such an effective Hamiltonian is employed for six-dimensional quantum dynamical calculations to obtain temperature dependent reaction and state-to-state scattering probability profiles as a function of incidence energy of colliding D2 molecules. As reported in the experimental studies, the movements of surface atoms modify the dissociative scattering dynamics at higher surface temperature by exhibiting vibrational quantum and surface atoms’ recoil effects in the low and high collision energy domains, respectively. Finally, we compare our present theoretical results with the experimental and other theoretical outcomes, as well as discuss the novelty of our findings.
Item Type: | Article |
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Source: | Copyright of this article belongs to American Institute of Physics. |
ID Code: | 135943 |
Deposited On: | 19 May 2025 07:34 |
Last Modified: | 19 May 2025 07:34 |
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