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Density‐Functional and ab initio computational studies of palladium clusters
Author(s) -
Seminario Jorge M.,
Concha Monica C.,
Politzer Peter
Publication year - 1993
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.560480828
Subject(s) - bond dissociation energy , ab initio , density functional theory , palladium , excited state , chemistry , singlet state , atom (system on chip) , dissociation (chemistry) , ab initio quantum chemistry methods , atomic physics , computational chemistry , molecular physics , physics , molecule , biochemistry , organic chemistry , computer science , embedded system , catalysis
Abstract Nonlocal density‐functional and correlated ab initio methods have been used to compute singlet–triplet separations for the Pd atom and Pd 2 , as well as the dissociation energies of the latter in its ground and first excited states. The results are in good agreement with the available experimental data and with other high‐level calculations. Single‐point local density‐functional computations were carried out for Pd clusters up to Pd 22 (1012 electrons). The interaction energy per PdPd bond appears to be approaching a limiting value for Pd 22 . © 1993 John Wiley & Sons, Inc.