The Electronic Structure of CaCl: Calculation by R Matrix and Generalized Quantum Defect Theory.
The electronic spectrum of CaCl has been calculated using the variational eigenchannel R-matrix method combined with generalized multichannel quantum defect theory. The motion of the unpaired (Rydberg) electron is represented as a double scattering process on the closed-shell Ca(++) and Cl(-) core ions. Electron penetration into Ca(++) is taken into account as well as polarization effects. The partial saturation of the Cl(-) free-ion polarizability is evaluated on the basis of an ab initio calculation of the dipole and quadrupole moments of the CaCl(+) ion core. The calculations reproduce the effective principal quantum numbers nu of the experimentally known states (including the ground state) to within approximately 0.04. States with high-orbital angular momentum up to l = 6 are predicted. Copyright 1999 Academic Press.
Laboratoire Aimé Cotton du CNRS, Université de Paris Sud, Orsay, 91405, France
S
Raouafi
G
Jeung
C
Jungen