High‐spin states in tetrahedral X4 clusters (X = H,Li, Na,K) |
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| Authors: | Antonio Monari Jose Pitarch‐Ruiz Gian Luigi Bendazzoli Stefano Evangelisti Jose Sanchez‐Marin |
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| Institution: | 1. Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Viale Risorgimento 4, I‐40136 Bologna, Italy;2. Instituto de Ciencia Molecular, Universitat de Valencia, Edificio de Institutos, Campus de Paterna 46980, Valencia, Spain;3. Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118, Route de Narbonne, F‐31062 Toulouse Cedex, France |
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| Abstract: | The high‐spin electronic states for lithium, sodium, and potassium four‐atom clusters were studied. In particular, we performed coupled cluster geometry optimization of the quintet state in tetrahedral geometry. The quintet state of these systems is characterized by having all the valence electron unpaired, giving rise to the so‐called no‐pair bonding. Single‐point full configuration interaction computations on the equilibrium geometries for the various clusters are also presented. The analysis of the valence orbitals in a localized representation confirms the importance of the p atomic orbitals to explain this unusual type of bond. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010 |
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| Keywords: | nanomaterials calorimetry enthalpy |
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