ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Potential energy surfaces (PES) for Na(2S, 2P) interacting with a tungsten surface partially covered with sodium ions are computed within the framework of the diatomics-in-molecules (DIM) method. A small number (1 to 10) of adsorbed sodium atoms are considered explicitly, the effect of the rest being taken into account through the fragment matrix elements in the DIM formulation. A physical model proposed previously to account for the experimental observation of Na+ and Na+2 ions is supported by these calculations and, in addition, a new pathway to Na+2 products is identified. The effect of including extra adsorbed atoms is discussed in terms of the molecular wave functions and a sensitivity analysis.
Additional Material:
11 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/qua.560290509
