Theoretical treatment of the chemisorption of hydrogen on a beryllium monolayer

✍ Scribed by O. Fleck; J. Ladik

• Publisher: Elsevier Science
• Year: 1991
• Tongue: English
• Weight: 373 KB
• Volume: 177
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(91)90074-j

✦ Synopsis

The aim of this paper is to contribute to the mathematical description of chemisorption by using the Green matrix formalism to treat the adsorption of a hydrogen molecule on a monolayer of beryllium. This is done at a rigorous ab initio HF SCF level with correlation corrections of the Be surface, a posteriori. It is shown that, at a certain geometrical arrangement of the hydrogen molecule, a binding occurs whose parameters (length, strength) turn out to be quite reasonable. Thus, we believe that our formalism is capable of describing perturbed quantum-mechanical systems in general, on a level comparable to the accuracy of standard quantum-chemical calculations of molecules and solids.