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Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rh n , Rh n + , and Rh n − ]
Author(s) -
Mora M. A.,
MoraRamírez M. A.,
RubioArroyo Manuel F.
Publication year - 2010
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.22803
Subject(s) - rhodium , chemistry , cluster (spacecraft) , ionic bonding , adiabatic process , basis set , atomic physics , ab initio , unpaired electron , bond length , electron , crystallography , computational chemistry , physics , molecule , crystal structure , density functional theory , ion , quantum mechanics , catalysis , biochemistry , organic chemistry , computer science , programming language
We have carried out a systematic study for the determination of the structure and the fundamental state of neutral and ionic small rhodium clusters [Rh n , Rh + n , Rh − n( n = 5–10)] using ab initio Hartree‐Fock methods with a LANL2DZ basis set. A range of spin multiplicities is studied for each cluster. We present the bond lengths and angles and geometric configuration adopted for the clusters in its minimum energy conformation showing the differences when the clusters have different number of unpaired electrons. In addition, we report the vertical ionization potential and the adiabatic potential calculated by the Koopman's theorem. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2541–2547, 2010