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Combining Solid-state and Solution-based Techniques: Synthesis and Reactivity of Chalcogenidoplumbates(II or IV)
Published on: December 29, 2016
Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods
1Department of Chemistry, University of Basel, Basel, Switzerland. S.Mishra@unibas.ch
Abstract:
The structural and electronic properties of the excited electronic states of AgX(2) (X = F, Cl, Br, and I), have been calculated, taking electron correlation and spin-orbit coupling into account and employing improved relativistic-effective-core potentials for silver and the halogen atoms. The relative ordering of the excited states of these molecules has been discussed via molecular-orbital arguments. The spin-orbit splittings of three degenerate electronic states ((2)Pi(g), (2)Pi(u), and (2)Delta(g)) have been calculated and the spin-orbit induced inter-state (Sigma - Pi) coupling has been discussed. The composition of the spin-orbit eigenstates is analyzed in terms of scalar-relativistic electronic states. Finally, a theoretical prediction of the photodetachment bands of the title molecules has been accomplished.
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