Affiliation:
1. School of Chemical Sciences, Indian Association for the Cultivation of Science, Jadavpur, Kolkata 700032, India
2. Leiden Institute of Chemistry, Gorlaeus Laboratories, Leiden University, P.O. Box 9502, 2300 RA Leiden, The Netherlands
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 [Dutta et al., J. Chem. Phys. 154, 104103 (2021)] constructed by combining the linearly coupled many oscillator model [Sahoo et al., J. Chem. Phys. 136, 084306 (2012)] and the static corrugation model [M. Wijzenbroek and M. F. Somers, J. Chem. Phys. 137, 054703 (2012)] 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.
Funder
Council of Scientific and Industrial Research, India
Science and Engineering Research Board
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Cited by
1 articles.
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