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
High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K) / A. Monari; J. Pitarch-Ruiz; G.L. Bendazzoli; S. Evangelisti; J. Sanchez-Marìn. - In: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY. - ISSN 0020-7608. - STAMPA. - 110:4(2010), pp. 874-884. [10.1002/qua.21987]
High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K)
MONARI, ANTONIO;BENDAZZOLI, GIAN LUIGI;
2010
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 bondI documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
