A localized spin-orbital theory of chemisorption
A many-electron theory of chemisorption is described and illustrated by a model calculation, for a hydrogen atom bonded to a lithium metal surface. A basis of atomic spin—orbitals is used to describe the many-electron states of this system, as is done in valence bond calculations for molecules. Thes...
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| Veröffentlicht in: | Solid state communications 1982-01, Vol.41 (8), p.605-608 |
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| container_title | Solid state communications |
| container_volume | 41 |
| creator | Parry, D.E. Whitehead, M.A. |
| description | A many-electron theory of chemisorption is described and illustrated by a model calculation, for a hydrogen atom bonded to a lithium metal surface. A basis of atomic spin—orbitals is used to describe the many-electron states of this system, as is done in valence bond calculations for molecules. These spin—orbitals are assigned either to a region
X near the adsorbate, where the electron distribution has been altered by the chemisorption, or to a region
Q outside
X in which the electron distribution is that of the clean metal. The calculation yields the variation in binding energy with adsorbate—substrate separation and details of the electron distribution in
X. |
| doi_str_mv | 10.1016/0038-1098(82)90951-6 |
| format | Article |
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X near the adsorbate, where the electron distribution has been altered by the chemisorption, or to a region
Q outside
X in which the electron distribution is that of the clean metal. The calculation yields the variation in binding energy with adsorbate—substrate separation and details of the electron distribution in
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X near the adsorbate, where the electron distribution has been altered by the chemisorption, or to a region
Q outside
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X near the adsorbate, where the electron distribution has been altered by the chemisorption, or to a region
Q outside
X in which the electron distribution is that of the clean metal. The calculation yields the variation in binding energy with adsorbate—substrate separation and details of the electron distribution in
X.</abstract><pub>Elsevier Ltd</pub><doi>10.1016/0038-1098(82)90951-6</doi><tpages>4</tpages></addata></record> |
| fulltext | fulltext |
| identifier | ISSN: 0038-1098 |
| ispartof | Solid state communications, 1982-01, Vol.41 (8), p.605-608 |
| issn | 0038-1098 1879-2766 |
| language | eng |
| recordid | cdi_proquest_miscellaneous_23422829 |
| source | ScienceDirect Journals (5 years ago - present) |
| title | A localized spin-orbital theory of chemisorption |
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