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The Electronic Structure of CaCl: Calculation by R Matrix and Generalized Quantum Defect Theory

✍ Scribed by S. Raouafi; G.-H. Jeung; Ch. Jungen

Publisher
Elsevier Science
Year
1999
Tongue
English
Weight
139 KB
Volume
196
Category
Article
ISSN
0022-2852

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✦ Synopsis

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 ϩϩ and Cl Οͺ core ions. Electron penetration into Ca ϩϩ is taken into account as well as polarization effects. The partial saturation of the Cl Οͺ free-ion polarizability is evaluated on the basis of an ab initio calculation of the dipole and quadrupole moments of the CaCl Ο© ion core. The calculations reproduce the effective principal quantum numbers of the experimentally known states (including the ground state) to within Ο·0.04. States with high-orbital angular momentum up to l Ο­ 6 are predicted.

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