A procedure is developed for performing cluster calculations within the framework of the standard CNDO/2 formalism, in which some atoms of the cluster may be replaced by "pseudo-atoms" possessing only one or two hybrid orbitals directed to selected atoms of the cluster. The method is similar to those of László and Litisnkij and seems promising in calculating chemically important fragments of large (bio)organic systems, as well as in modelling the bulk of the solids and their surfaces. Correlations between the calculated quantities and some experimental results obtained by using the ESCA technique are also discussed.
ASJC Scopus subject areas
- Condensed Matter Physics
- Physical and Theoretical Chemistry