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Recent applications of the SCF‐ X α‐SW method to some inorganic systems
Author(s) -
Messmer R. P.,
Salahub D. R.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560100819
Subject(s) - chemisorption , cluster (spacecraft) , oxygen atom , oxygen , atom (system on chip) , molecule , chemistry , aluminium , chemical physics , atomic physics , computational chemistry , physics , adsorption , organic chemistry , computer science , embedded system , programming language
Results of calculations using the SCF‐ X α‐SW method are presented and discussed for the following systems: ( 1 ) the ozone molecule, ( 2 ) clusters of 5, 9, and 25 aluminum atoms and the interaction of an oxygen atom with such clusters as a model for oxygen chemisorption on aluminum, ( 3 ) cluster fragments representing the polymer (SN) x .