6533b85dfe1ef96bd12bdf90
RESEARCH PRODUCT
High-spin states in tetrahedral X4 clusters (X = H, Li, Na, K)
J. Pitarch-ruizJosé Sánchez-marínAntonio MonariGian Luigi BendazzoliStefano Evangelistisubject
Condensed Matter::Quantum GasesValence (chemistry)QUANTUM CHEMISTRY010304 chemical physicsSpin statesChemistryMETAL CLUSTERSTetrahedral molecular geometryHIGH SPIN STATES010402 general chemistryCondensed Matter PhysicsEnergy minimization01 natural sciencesFull configuration interactionAtomic and Molecular Physics and Optics0104 chemical sciencesCoupled clusterAtomic orbital0103 physical sciencesPhysics::Atomic and Molecular ClustersPhysics::Atomic PhysicsPhysical and Theoretical ChemistryAtomic physicsValence electrondescription
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. (C) 2009 Wiley Periodicals, Inc. Int J Quantum Chem 110: 874-884, 2010
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2010-03-01 |