Abstract
A formalism is presented for calcg. self-consistently within the LCAO-MO method the binding energy and levels of an adatom or mol. chemisorbed to a semi-infinite lattice. Basic to the method is the local nature of chemisorption. Essential to the application of the method are the Green's functions of the undisturbed infinite lattice
| Original language | English |
|---|---|
| Pages (from-to) | 83-93 |
| Number of pages | 10 |
| Journal | International Journal of Quantum Chemistry |
| Volume | 12 |
| Issue number | Suppl. 2 |
| Publication status | Published - 1977 |
| Externally published | Yes |