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The electronic structure, spectroscopic, and bonding properties of the ground, excited, and ionized states of iodine are studied within a four-component relativistic framework using the MOLFDIR program package. The experimentally determined properties of the 1 ⌺ g ϩ ground state are well reproduced by our results calculated at the CCSD͑T͒ level of theory. Relativistic effects and corevalence correlation need to be included in order to get reliable results, but the Gaunt interaction can be neglected. The photoelectron spectrum and the potential energy curves of the ionized and excited states are calculated using relativistic configuration interaction and coupled cluster methods. The calculated properties of the excited states are generally in good agreement with the experimental data, as well as with the earlier theoretical results of Teichteil and Pelissier. An alternative assignment of some recently measured, low lying, ionized states is proposed.

Surface passivation and microroughness of (100) silicon etched in aqueous hydrogen halide (HF, HCl, HBr, HI) solutions Molecular beam scattering experiments on the abstraction and exchange reactions of deuterium atoms with the hydrogen halides HCl, HBr, and HI A benchmark study of a number of four-component relativistic correlation methods is presented. Bond lengths, harmonic frequencies, and dissociation energies of the molecules HF, HCl, HBr, HI, and HAt are calculated at various levels of theory, using both the Schrödinger and the Dirac-Coulomb-͑Gaunt͒ Hamiltonian. The inclusion of relativity leads to a weakening of the bond, giving a decrease in the calculated harmonic frequencies and dissociation energies of the hydrogen halides. The effect on the bond length is small. These trends are explained by considering the relativistic change in hybridization induced by the spin-orbit coupling.

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Atomic many-body effects for the p-shell photoelectron spectra of transition metals Bagus, Paul S.; Broer, Ria; de Jong, W.A. ; Nieuwpoort, W.C.; Parmigiani, F.; Sangaletti, L.