On the embedding problem in chemisorption theory

R.A. Santen, van, L.H. Toneman

Research output: Contribution to journalArticleAcademicpeer-review

10 Citations (Scopus)
33 Downloads (Pure)


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 languageEnglish
Pages (from-to)83-93
Number of pages10
JournalInternational Journal of Quantum Chemistry
Issue numberSuppl. 2
Publication statusPublished - 1977
Externally publishedYes


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