Elsevier

Chemical Physics

Volume 170, Issue 1, 15 February 1993, Pages 11-22
Chemical Physics

A ligand-field approach for the low-lying states of Ca, Sr and Ba monohalides

https://doi.org/10.1016/0301-0104(93)80087-PGet rights and content

Abstract

The ligand field approach proposed by Rice, Martin and Field (J. Chem. Phys. 82 (1985) 5023) to describe the low-lying states of calcium monohalides has been extended to strontium and barium monohalides. Molecular wavefunctions are described in terms of model potential functions for alkaline earth ions. Transition energies, permanent and transition dipole moments have been evaluated. The three lowest excited states of each molecule are seen to be correctly represented in this way, the better agreement with experiment being displayed for barium compounds.

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      Citation Excerpt :

      The calculated PECs are shown in Fig. 1 and listed in Tables S1 and S2 of the Supplementary Material. According to the Allouche et al. [24] model, the electronic structure of the low-lying excited states of the alkaline earth monohalides is determined by excitation of the valence ns electron of the metal atom to the np or (n – 1)d state in the ionic M + X– structure (where M is an alkaline earth metal atom, X is a halogen atom). Molecular orbital for valence electron in the M + X– structure has a pronounced nonbonding character, and excitation of valence electron does not influence the form of excited PECs [25].

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