Three meso-substituted tetrapyridyl porphyrins (free base, Ni(ii), and Cu(ii)) were investigated for their optical limiting (OL) capabilities using real-time (RT-), linear-response (LR-), and quadratic-response (QR-) time-dependent density functional theory (TDDFT) methods. These species are experimentally known to display a prominent reverse saturable absorption feature between the Q and B bands of the ground-state absorption (GSA), which has been attributed to increased excited-state absorption (ESA) relative to GSA. A recently developed RT-TDDFT based method for calculating ESA from a LR-TDDFT density was utilized with eight exchange-correlation functionals (BLYP, PBE, B3LYP, CAM-B3LYP, PBE0, M06, BHLYP, and BHandH) and contrasted with calculations of ESA using QR-TDDFT with five exchange-correlation functionals (BLYP, B3LYP, CAM-B3LYP, BHLYP, and BHandH). This allowed for comparison between functionals with varying amounts of exact exchange as well as between the ability of RT-TDDFT and QR-TDDFT to reproduce OL behavior in porphyrin systems. The absorption peak positions and intensities for GSA and ESA are significantly impacted by the choice of DFT functional, with the most critical factor identified as the amount of exact exchange in the functional form. Calculating ESA with QR-TDDFT is found to be significantly more sensitive to the amount of exact exchange than GSA and ESA with RT-TDDFT, as well as GSA with LR-TDDFT. An analogous behavior is also demonstrated for the polycyclic aromatic hydrocarbon coronene. This is problematic when using the same approximate functional for calculation of both GSA and ESA, as the LR- and QR-TDDFT excitation energies will not have similar errors. Overall, the RT-TDDFT method with hybrid functionals reproduces the OL features for the porphyrin systems studied here and is a viable computational approach for efficient screening of molecular complexes for OL properties.

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Continuum energy spectra of the transfer reaction at 50 MeV are calculated and compared with experiment. A numerical treatment of the finite range distorted-wave Born approximation (DWBA) is used, with a strong absorption parameterisation of the radial matrix elements. The parameters of the S-matrix in the entrance and exit channels are obtained from elastic scattering data using a strong absorption parameterisation.

Radioactive recoil techniques have been developed for measuring angular distributions and range distributions of individual fission products following heavy ion induced fission. From these measurements, values can be extracted for the recoil velocity of the fissioning nucleus, the velocity imparted by fission, and the fission anisotropy. These techniques were applied to reactions of 101 MeV 160 on 238U, and confirmed that the reaction mechanism is essentially entirely complete fusion-fission. Accepting this, the data determine the kinetic energy release in forming the various products to a precision of 1%; while the overall magnitude of the energy is in good agreement with previous results, the data suggest a systematic correlation between kinetic energy and the position of a product on the nuclear charge dispersion curve, not previously reported, which is similar to but significantly larger in magnitude than the effect expected from simple Coulomb repulsion. Significant variations in anisotropy are also observed between products, which appear to be partially correlated with the variations in kinetic energy.

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