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Title: Roto-translational states of the interstitial molecular hydrogen in silicon: A theoretical study

A theoretical study of the interstitial molecular hydrogen in the silicon single-crystal is reported. H{sub 2} and Si have been approximated as a rigid object and a static matrix, respectively. A five-dimensional numerical-analytical representation of an ab initio potential energy surface of the system has been constructed. This representation has been used to calculate rotational, translational, and roto-translational energy levels of the interstitial hydrogen, where three levels of theory, 2D, 3D, and 5D were considered. The potential energy surface, the band structure of energy levels, and the roto-translational states obtained are presented together with the symmetry analysis of the roto-translational wavefunctions.
Authors:
 [1] ;  [2]
  1. Siberian Institute of Physics and Technology, Tomsk State University, Tomsk 634050 (Russian Federation)
  2. Department of Physics and Astronomy, University College London, London WC1E 6BT (United Kingdom)
Publication Date:
OSTI Identifier:
22493154
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 16; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; APPROXIMATIONS; ENERGY LEVELS; HYDROGEN; MONOCRYSTALS; POTENTIAL ENERGY; SILICON; SURFACES; SYMMETRY