The Journal of Chemical Physics · 1999 · 72 citations · 42 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistryQuantum MechanicsAb Initio MethodsDensity Functional TheoryElectron ConfigurationsMolecular Orbital TheoryMolecular SymmetryVibrational StructureConfigurational AnalysisEfimov PhysicsExcited StatesExcited-state ConfigurationsExcited-state Electronic StructureGaussian Basis FunctionsGaussian Basis SetsVibrational Energy Levels
Helium trimer bound states are calculated by means of a variational method described in terms of atom pair coordinates and distributed Gaussian basis functions for zero total angular momentum. To show the feasibility of this method, we also apply it to the calculation of the first vibrational levels of the Ar3 and Ne3 clusters. Special emphasis is made on the study of the possible Efimov behavior of the first excited state found in the He34 trimer. Geometrical configurations of the ground and first excited states of these rare gas trimers have been exhaustively studied owing to the proper symmetry of the coordinates chosen.
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Quantum theory of cohesive properties of solids
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