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The effect of surface temperature on H 2 /D 2 ( v = 0, j = 0)–Ni(100) scattering processes.
- Source :
-
Molecular Physics . Oct2015, Vol. 113 Issue 19/20, p3042-3056. 15p. - Publication Year :
- 2015
-
Abstract
- We carry out both four-dimensional (4D×2D) and six-dimensional (6D) quantum dynamics on a parametrically time- and temperature-dependent effective Hamiltonian for H2/D2(v= 0,j= 0)–Ni(100) collision process. Such an effective potential was derived within a theoretical framework of mean-field approximation by considering weakly correlated interaction between molecular degrees of freedom, phonon modes and electron– hole pair (elhp) coupling through a Hartree-product-type wave function, where the initial state distribution of the surface modes and elhp coupling were introduced through Bose– Einstein and Fermi– Dirac probability factor, respectively. The temperature-dependent dissociation and state-to-state transition probabilities for H2/D2(v= 0,j= 0)–Ni(100) system are depicted as a function of initial kinetic energ of the incoming diatom. Though such effect appears negligibly small for H2(v= 0,j= 0)–Ni(100) system, it is prominent in the case of D2(v= 0,j= 0)–Ni(100) collision. It appears that the change of dissociation and transition probabilities of D2with the increase of surface temperature is exclusively dictated by the phonon modes directed alongZ-axis, but the effect of elhp coupling particularly for transition probabilities is insignificant. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 00268976
- Volume :
- 113
- Issue :
- 19/20
- Database :
- Academic Search Index
- Journal :
- Molecular Physics
- Publication Type :
- Academic Journal
- Accession number :
- 110339762
- Full Text :
- https://doi.org/10.1080/00268976.2015.1074741