Ab initio calculations of quantum-dfefect parameters for alkaline earths

Abstract

Within the framework of the close-coupling method, ab initio calculations of parameters of multichannel quantum-defect theory have been carried out for several Rydberg series of Ca, Sr, and Ba. A local-density approximation, commonly used in solid-state calculations, including self-consistent, self-energy corrections, was made to the exchange-correlation potential. Good agreement with experimental values of multichannel quantum-defect theory parameters is obtained, permitting accurate prediction of highly excited-state binding energies. © 1980 The American Physical Society.