Structural and spectroscopic study of the excited electronic states of silver dihalides by quantum chemical methods.
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.
Mishra
Sabyashachi
S
Department of Chemistry, University of Basel, Basel, Switzerland. S.Mishra@unibas.ch
D003198:Computer Simulation; D004583:Electrons; D004735:Energy Transfer; D006219:Halogens / Q000737:chemistry*; D008956:Models, Chemical; D011789:Quantum Theory; D018030:Silver Compounds / Q000737:chemistry*
D006219:Halogens; D018030:Silver Compounds