A NEW ONE-ELECTRON EFFECTIVE POTENTIAL FOR CaF BASED ON AB-INITIO CALCULATIONS

Abstract

The Rydberg spectrum of CaF has been extensively analyzed both theoretically and experimentally, and new QDT fit and Stark/polarization results will soon be reported. In these results, a new level of detail is achieved that enables a comparison between experimental results and reaction matrix calculations for state decompositions, and dependences on R(Ca-F), as well as energies. The most commonly used potential for the Rydberg states of CaF was presented a decade ago \underline{\textbf{106}}(10), 4102 (1997).}. It has been effective in predicting energies for electronic states with R(Ca-F) near the equilibrium separation, but does not include any variation with internuclear separation, and predicts quantities such as the ion-core dipole moment that disagree with \textit{ab-initio} results as a function of R. We have performed all-electron ccsd(T) calculations for $CaF^+$ and test-charge potential calculations for a wide range of R(Ca-F) values and test-charge angular positions. We will discuss the differences between these new results and the earlier potential and describe a new one-electron effective potential for CaF.