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The reactivity of diatomic titanium with nitrous oxide has been studied in solid neon. Two molecules with the same Ti2-N2O stoichiometry are identified from concentration, temperature, and irradiation effects. The more stable one is characterized by five fundamental vibrational transitions located below 1000 cm(-1), the high frequency one at 946 cm(-1)(More)
The electron densities associated with the Ln 4f shell, and spin and orbital magnetizations ('magnetic moment densities'), are investigated for the Ln(COT)2(-) series. The densities are obtained from ab-initio calculations including spin-orbit coupling. For Ln = Ce, Pr the magnetizations are also derived from crystal field models and shown to agree with the(More)
Starting from the formula proposed by Gerloch and McMeeking in 1975, the electronic g-matrix is expressed as a sum of two matrices called Lambda and Sigma describing the orbital and spin contributions respectively. This approach is applied on benchmark diatomic and triatomic molecules, and on TiF3 and Cu(NH3)4(2+) using either CASPT2 or CCSD(T) methods to(More)
The triiodide ion I(3)(-) exhibits a complex photodissociation behavior, the dynamics of which are not yet fully understood. As a first step toward determining the full potential energy surfaces of this species for subsequent simulations of its dissociation processes, we investigate the performance of different electronic structure methods [time-dependent(More)
The spectrum arising from the (π*)(2) configuration of the chalcogen dimers, namely, the X(2)1, a2, and b0(+) states, is calculated using wave-function theory based methods. Two-component (2c) and four-component (4c) multireference configuration interaction (MRCI) and Fock-space coupled cluster (FSCC) methods are used as well as two-step methods spin-orbit(More)
The large antiferromagnetic coupling in the Mn(IV)-Mn(IV) bond in the Li(6)Ca(2)[Mn(2)N(6)] and Li(6)Sr(2)[Mn(2)N(6)] crystals (J = -739 and -478 cm(-1), respectively, with H = -JS(A)·S(B)) is studied using different theoretical methods: solid-state density functional theory calculations, molecular density functional theory, and post-Hartree-Fock(More)
Electronic structures and magnetic properties of actinyl ions AnO2(n+) (An = U, Np, and Pu) and the equatorially coordinated carbonate complexes [UO2(CO3)3](5–), [NpO2(CO3)3](4–), and [PuO2(CO3)3](4–) are investigated by ab initio quantum chemical calculations. The complex [PuO2(NO3)3](−) is also included because of experimentally available g-factors and(More)
The ground and excited states of the AmO(2) (+), AmO(2) (2+), and AmO(2) (3+) ions have been studied using the four-component configuration interaction singles doubles, spin-orbit complete active space self-consistent field, and spin-orbit complete active space-order perturbation theory methods. The roles of scalar relativistic effects and spin-orbit(More)
The iodouranium(III) complex with two hydrotris(3,5-dimethylpyrazolyl)borate ligands is shown to adopt three closely related forms in the solid state. In addition to the previously reported structure for [U(Tp(Me2))2I], in which one of the pyrazolyl rings coordinates side-on to the U atom, another structure incorporating solvent molecules presents(More)