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Issue 27, 2008
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Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods

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Abstract

The structural and electronic properties of the excited electronic states of AgX2 (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 (2Πg, 2Πu, and 2Δg) have been calculated and the spin–orbit induced inter-state (Σ − Π) 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.

Graphical abstract: Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods

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Publication details

The article was received on 05 Feb 2008, accepted on 03 Apr 2008 and first published on 21 May 2008


Article type: Paper
DOI: 10.1039/B801910J
Phys. Chem. Chem. Phys., 2008,10, 3987-3991

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    Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods

    S. Mishra, Phys. Chem. Chem. Phys., 2008, 10, 3987
    DOI: 10.1039/B801910J

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