The Journal of Chemical Physics · 1978 · 44 citations · 17 references
Natural SciencesChemistryPhysicsPhysical ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsDensity Functional TheoryMolecular Orbital TheoryMolecular SymmetryPotential Energy SurfacesAb Initio Potential Energy SurfacesFranck-condon FactorsPotential Energy CurvesPotential Energy FunctionsRotational Quantum StatesRydberg FormulaStatistical Potentials
Potential energy curves for the X 1Σ+ and A 1Σ+ states of CsH are constructed using Rydberg–Klein–Rees (RKR) methods modified (a) to include the effect of nonzero rotational quantum number and (b) to simultaneously use data from more than one isotopic variant, respectively. In each case these potentials are considered to be the most complete and reliable available. Intensity calculations are also presented based on Franck–Condon factors obtained for these new potentials; comparison with experiment suggests a strong increase of A–X transition moment with increasing internuclear distance, as previously indicated for analogous transitions in LiH and NaH.
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William C. Stwalley · Contemporary Physics · 1978 · 95 citations
Natural Sciences, Chemistry, Physics +17