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Predicted structure and energetics of HCl2+

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
379
Identifiers
DOI: 10.1016/s0009-2614(03)01348-4

Abstract

Abstract The potential energy in the low-lying electronic states of the HCl 2+ molecular dication has been investigated through an empirical method, founded on the identification and characterization of the main interaction components. The interaction components, properly represented, have been combined to generate the potential energy curves, for metastable and unstable states, in a simple analytical form. The proposed method provided the structure and the energetics of HCl 2+ in its low-lying electronic states and made also possible the calculation of some important properties, such as double photo-ionization energy thresholds, vibrational spacing, average lifetimes and Franck–Condon factors. The predictions have been compared with data already available in the literature.

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