The effect of surface temperature on H₂/D₂(v = 0, j = 0)–Ni(100) scattering processes

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 D₂ with the increase of surface temperature is exclusively dictated by the phonon modes directed along Z-axis, but the effect of elhp coupling particularly for transition probabilities is insignificant.

Keywords:

• H₂/D₂(v = 0,j = 0)–Ni(100) system
• sticking probability
• transition probability
• phonon modes
• electron–hole pair coupling

Acknowledgements

S. Adhikari thanks Indian Association for the Cultivation of Science (IACS) for access to the CRAY computing facility. S. Mandal, T. Sahoo and S. Ghosh acknowledge Council of Scientific & Industrial Research (CSIR), INDIA, for research fellowship.

Disclosure statement

No potential conflict of interest was reported by the authors.