Structural and electronic study of neutral,positive, and negative small rhodium clusters [Rhn,Rh, and Rh] |
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| Authors: | M A Mora M A Mora‐Ramírez Manuel F Rubio‐Arroyo |
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| Institution: | 1. Departamento de Química, Universidad Autónoma Metropolitana, campus Iztapalapa, Av. Sn. Rafael Atlixco 186, México 09340, D.F., México;2. Departamento de Física, Universidad Autónoma Metropolitana, campus Iztapalapa, Av. Sn. Rafael Atlixco 186, México 09340, D.F., México;3. Instituto de Química, Universidad Nacional Autónoma de México, Circuito Exterior S/N, Ciudad Universitaria, Coyoacán, México 04510, D.F., México |
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| Abstract: | 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 , Rh (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 |
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| Keywords: | rhodium clusters ionization potential transition metal ROHF calculations |
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