The Journal of Chemical Physics · 1972 · 27 citations · 6 references
Natural SciencesChemistryPhysicsComputational ChemistryQuantum ChemistrySpectroscopyAb Initio MethodsDensity Functional TheoryElectronic Excited StatesElectronic SpectroscopyHartree-fock TheoryMolecular Orbital TheoryElectronic Density Of StatesExcited Electronic StatesExcited State CalculationsExcited StatesExcited-state Electronic StructureHartree-fock ApproximationMany-body Perturbation TheoryPotential Energy Curves
Many-body perturbation theory is used to carry out an approximate Hartree-Fock calculation on electronic states of FeH with a single-center basis set. Approximate potential curves are obtained and used to predict the main features of the spectrum. They are also employed to interpret the known spectra of the ``isoelectronic'' FeCl.
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