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Issue 43, 2010
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Experimental and theoretical study of rotationally inelastic diffraction of D2 from NiAl(110)

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Abstract

We present a detailed experimental and theoretical study of elastic and rotationally inelastic diffraction of D2 from NiAl(110) in the energy range 85–150 meV. The experiments were performed using a high-resolution, fixed angle geometry apparatus. Quantum and classical dynamical calculations were performed by using a six-dimensional potential energy surface constructed upon interpolation of a set of DFT (density functional theory) data. We show that, although elastic diffraction peak intensities are accurately described by theory in the whole range of incidence energies and angles explored, significant discrepancies are obtained for RID peaks, especially for those involving rotational initial states with ji > 0. Possible reasons for this discrepancy are discussed.

Graphical abstract: Experimental and theoretical study of rotationally inelastic diffraction of D2 from NiAl(110)

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Article information


Submitted
03 May 2010
Accepted
16 Aug 2010
First published
06 Oct 2010

Phys. Chem. Chem. Phys., 2010,12, 14501-14507
Article type
Paper

Experimental and theoretical study of rotationally inelastic diffraction of D2 from NiAl(110)

G. Laurent, D. Barredo, D. Farías, R. Miranda, C. Díaz, P. Rivière, M. F. Somers and F. Martín, Phys. Chem. Chem. Phys., 2010, 12, 14501
DOI: 10.1039/C0CP00431F

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