Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rhn, Rh n+, and Rh n−]

We have carried out a systematic study for the determination of the structure and the fundamental state of neutral and ionic small rhodium clusters [Rhn, 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...

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Bibliographic Details
Published in:International journal of quantum chemistry 2010-11, Vol.110 (13), p.2541-2547
Main Authors: Mora, M. A., Mora-Ramírez, M. A., Rubio-Arroyo, Manuel F.
Format: Article
Language:English
Subjects:
ionization potential
rhodium clusters
ROHF calculations
transition metal
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Summary:We have carried out a systematic study for the determination of the structure and the fundamental state of neutral and ionic small rhodium clusters [Rhn, 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
ISSN:0020-7608
1097-461X
DOI:10.1002/qua.22803