A Woods-Saxon equivalent to a double folding potential in the surface region is obtained for the heavy-ion scattering potential. The Woods-Saxon potential has fixed geometry and was used as a bare potential in the analysis of elastic scattering angular distributions of several stable systems. A new analytical formula for the position and height of the Coulomb barrier is presented, which reproduces the results obtained using double folding potentials. This simple formula has been applied to estimate the fusion cross section above the Coulomb barrier. A comparison with experimental data is presented.
A classical Lewis adduct derives from a covalent bond between a Lewis acid and a base. When the adduct formation is precluded by means of steric hindrance the association of the respective acid‐base molecular system is defined as a frustrated Lewis pair (FLP). In this work, the archetypal FLP Mes3P/B(C6F5)3 was characterized for the first time by resonance Raman spectroscopy, and the results were supported by density functional theory (DFT) calculations. The charge transfer nature of the lowest energy electronic transition, from phosphine to borane, was confirmed by the selective enhancement of the Raman bands associated to the FLP chromophore at resonance condition. Herein, we demonstrate the use of resonance Raman spectroscopy as a distinguished technique to probe the weak interaction involved in FLP chemistry.
Time-Dependent Density-Functional Theory (TDDFT) and Extended Multi-State Complete Active Space Second-Order Perturbation Theory (XMS-CASPT2) methods, together with augmented correlation-consistent polarizable valence double-ζ (aug-cc-pVDZ) basis sets, were applied to simulate the...
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