Quantum isotope effects on the H+Li reaction.

This work presents a detailed study concerning the quantum isotope effects on the H+Li[Formula: see text] reaction, when the hydrogen is replaced by muonium, deuterium, and tritium. To verify such effects on these isotope reactions, it was applied an accurate time-independent quantum scattering approach to determine the dynamic properties, such as state-to-state probabilities as a function of the total energy, the product energetic distribution, and the contribution of the ro-vibrational excitation on the reaction probabilities. From the obtained results, it was possible to observe a significant increase on the promotion of the H+Li reaction when hydrogen is replaced by tritium.

The interaction of CCl with Ng (Ng = He, Ne, Ar), O, DO and ND: rovibrational energies, spectroscopic constants and theoretical calculations.

This investigation generated rovibrational energies and spectroscopic constants for systems of CCl with Ng (Ng = He, Ne, Ar), O, DO and ND from scattering experimental data, and the results presented are of interest for microwave spectroscopy studies of small halogenated molecules. The rovibrational spectra were obtained through two different approaches (Dunham and DVR) within the improved Lennard Jones (ILJ) model. Spectra were also generated within ordinary Lennard Jones and deviations suggest that the ILJ model should be preferred due to interactions beyond dispersion forces presented in these systems.

Computational study of Th(4+) and Np(4+) hydration and hydrolysis of Th(4+) from first principles.

The aqueous solvation of Th and Np in the IV oxidation state was examined using cluster models generated by Monte Carlo simulations and density functional theory embedded within the COSMO continuum model to approximate the effect of bulk water. Our results suggest that the coordination number (CN) for both Th(IV) and NP(IV) should be 9, in accordance to some experimental and theoretical results from the literature. The structural values for average oxygen-metal distances are within 0.

Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular bromine (Br2).

The covalent excited states and ground state of the Br2 molecule has been investigated by using four-component relativistic COSCI and MRCISD methods. These methods were performed for all covalent states in the representation Ω((±)). Calculated potential energy curves (PECs) were obtained at the four-component COSCI level, and spectroscopic constants (R(e), D(e), D0, ω(e), ω(e)x(e), ω(e)y(e), B(e), α(e), γ(e), Te, Dv) for bounded states are reported.

Fully relativistic calculations on the potential energy surfaces of the lowest 23 states of molecular chlorine.

The electronic structure and spectroscopic properties (R(e), omega(e), omega(e)x(e), beta(e), and T(e)) of the ground state and the 22 lowest excited states of chlorine molecule were studied within a four-component relativistic framework using the MOLFDIR program package. The potential energy curves of all possible 23 covalent states were calculated using relativistic complete open shell configuration interaction approach. In addition, four component multireference configuration interaction with single and double excitation calculations were performed in order to infer the effects due to dynamical correlation in vertical excitations.