Analytical approximations for adiabatic and non-adiabatic matrix elements of homonuclear diatomic Rydberg states. Application to the singlet p-complex of the hydrogen moleculeстатья
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Аннотация:Closed expressions for the adiabatic and non-adiabatic matrix elements for coupling between the Rydberg states of diatomic molecules are derived by a combination of single-channel quantum defect theory and semiclassical mechanics. Validity conditions on the derived results and limiting behaviours as n –> infinity are discussed. Applications of the theory to low-lying B (1) Sigma(u)(+), B’ (1) Sigma(u)(+) and C (1) Pi(u), D (1) Pi(u) states of the singlet p-complex of hydrogen are in good agreement with ab initio results.