Open AccessThe Surface Properties of Calcite: An Adsorption Model with Orbital Control
Author(s) -
Н. В. Николенко
Publication year - 2001
Publication title -
adsorption science and technology
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.682
H-Index - 36
eISSN - 2048-4038
pISSN - 0263-6174
DOI - 10.1260/0263617011494123
Subject(s) - chemisorption , chemistry , homo/lumo , adsorption , atomic orbital , molecular orbital , natural bond orbital , molecule , chemical physics , computational chemistry , electron , organic chemistry , physics , quantum mechanics
The energies of unoccupied and occupied orbitals were used as the correlation parameters between the electronic and adsorptive properties of organic molecules. A model describing the chemisorption of organic compounds on CaCO 3 involving two types of interaction, i.e. two-electron, donor–acceptor interaction HOMO(adsorbent) → LUMO(adsorbate) and four-electron, three-orbital interaction HOMO(adsorbent) → {LUMO(adsorbate) + HOMO(adsorbate)}, was proposed. It was concluded that strengthening of the bond involved in chemisorption occurred if the energies of the occupied orbitals associated with the adsorbate and adsorbent were concurrent.