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An MRD-CI study of low-lying electronic states in CaF

✍ Scribed by Peter Bündgen; Bernd Engels; Sigrid D. Peyerimhoff

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
532 KB
Volume
176
Category
Article
ISSN
0009-2614

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✦ Synopsis

Dipole moments and various spectroscopic constants of some low-lying electronic states of the CaF molecule have been calculated using the multireference single-and double-excitation configuration-interaction (MRD-CI) method. The electronic structure of the highly ionic molecule in various excited states can be explained in terms of different polarisations of the mainly Cacentered valence electron in the held of the F-anion. Plots of natural orbitals occupied by the valence electron in the drfferent states give a qualitative picture of the charge distribution and provide a visualisation of the different polarisations of the valence electron in the various states. Comparisons with the electrostatic polarisation model of TBrring, Ernst and Kandler (TEK model) are made. The unknown A' 'A state is predicted to lie about 2 1200 cm-' above the ground state.

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