ISSN:
1432-2234
Keywords:
Chemisorption
;
MO calculation
;
Localized orbital
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
Abstract A method is presented to clarify the concepts of the chemisorptive bonds among many chemisorptive interactions. The eigenfunctions of the system are transformed into new orbitals, and the chemisorptive interactions are represented in terms of a few transformed orbitals. To show the usefulness of the present method, the adsorption of CO on the Cu(100) surface is examined within the CNDO/2 approximation. The σ donation and the π type interaction is clearly visualized, and the information of the spatial extent of the chemisorptive interactions is also obtained.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549037