Theoretical study of the low‐lying electronic states of the molecular ion KRb+

Abstract

AbstractThe potential energy curves of the molecular ion KRb+ have been investigated for the 60 lowest molecular states of symmetry 2Σ+, 2Π, 2Δ, and Ω = 1/2, 3/2, and 5/2. Using an ab initio method, the calculation has been done in a one active electron approach based on nonempirical pseudopotentials with core valence effects taken into account through parameterized l‐dependent polarization potentials. Using the canonicals functions approach a rovibrational study is done by calculating the eigenvalues Ev, the rotational constants Bv, the centrifugal distortion constants Dv (up to 135 vibrational levels), and the spectroscopic constants ωe and Be for the five electronic states (1)2Σ+, (3)2Σ+, (1)2Π, (1)Ω = 1/2, and (1)Ω = 3/2. No comparison of these values with other results is yet possible because they are given here for the first time. Extensive tables of energy values of Ev, Bv, and Dv are displayed at http://hplasim2.univ‐lyon1.fr/allouche. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem, 2003