Stability of the HgS molecule and spectroscopy of its low lying electronic states
Résumé
Large scale Multireference Configuration Interactions (MRCI) and energy consistent relativistic pseudopotential have been used to investigate the electronic structure, stability and spectroscopy of the low lying electronic states of the HgS molecule. The relative position of the two lowest electronic states was found very sensitive to the quality of the basis set. Spin-orbit effects were taken into account leading to accurate spectroscopic data useful for the identification of the molecule. Transition energy between the lowest components of the two states has been evaluated to be 0.142 eV (3.5 kcal/mol). The predissociation of the X state has been analysed and the effective dissociation energy of the X state can be estimated to be 0.47 eV (6.5 kcal/mol).
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