Physica Scripta · 1981 · 19 citations · 31 references
Natural SciencesChemistryPhysicsPhysical ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsChemical BondingElectron CorrelationMolecular BondingMolecular InteractionsMolecular Orbital TheoryElectronic Density Of StatesElectronic State InteractionsEquilibriumHybridization TheoryIonic InteractionsOrbital HybridizationParity Of Electronic Statesπ Interactions
A deperturbation of the interaction between the A2Π and B2Σ states in CaCl is presented. The results are used to determine the mixing coefficients in a 4p, 3d, 4f Ca+ orbital hybridization model for the low lying electronic states in CaCl. These mixing coefficients are used in the interaction calculation to predict the equilibrium energy of the hitherto unobserved 2Δ molecular state. The mixing coefficients obtained are close to the ones predicted from the model of polarizable ions where the A and B states correlate to the Ca+ (2D) + Cl- (2S) states of the separated ions.
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An effective Hamiltonian for diatomic molecules
John M. Brown, E.A. Colbourn, J. K. G. Watson et al. · Journal of Molecular Spectroscopy · 1979 · 483 citations