Related Experiment Video
Updated: Mar 29, 2026
Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
Full Configuration-Interaction Study on the Tetrahedral Li4 Cluster
Antonio Monari1, Jose Pitarch-Ruiz1, Gian Luigi Bendazzoli1
1Dipartimento di Chimica Fisica e Inorganica, Università di Bologna, Viale Risorgimento 4, I-40136 Bologna, Italy, Instituto de Ciencia Molecular, Universitat de Valencia, Edificio de Institutos, Campus de Paterna 46980, Valencia, Spain, and Laboratoire de Chimie et Physique Quantiques, Université de Toulouse et CNRS, 118, Route de Narbonne, F-31062 Toulouse CEDEX, France.
Abstract:
The Li4 cluster low lying electronic states were studied. In particular we investigated the tetrahedral geometry at full CI and coupled cluster level, with basis sets of increasing quality. The (5)A2 electronic state, characterized by having all the valence electrons unpaired, forming a quite stable no-pair bonding state, was studied in greater detail. In order to compare the energies we also studied the Li4 rhombus singlet ground state. The ability of coupled cluster with perturbative triples to correctly reproduce energy levels in a quasi-degenerate system was validated with respect to the full CI.
More Related Videos
07:24Hyperspectral Imaging as a Tool to Study Optical Anisotropy in Lanthanide-Based Molecular Single Crystals
Published on: April 14, 2020
08:54Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
Published on: January 25, 2020
Related Concept Videos
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
02:58Crystal Field Theory - Octahedral Complexes
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
02:42Valence Bond Theory
02:27Predicting Molecular Geometry
02:57Coordination Number and Geometry
02:42Ionic Crystal Structures
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...