This volume explores an underappreciated feature of the standard Tiberian Masoretic tradition Biblical Hebrew, namely its composite nature. Focusing on cases dissonance between tradition’s written (consonantal) and reading (vocalic) components, study shows that spelling pronunciation traditions, though related, interdependent, largely in harmony, at numerous points reflect distinct oral realisa...

The longitudinal polarizability, α(xx), and second hyperpolarizability, γ(xxxx), of polyacetylene are evaluated by using the coupled perturbed Hartree-Fock/Kohn-Sham (HF/KS) scheme as implemented in the periodic CRYSTAL code and a split valence type basis set. Four different density functionals, namely local density approximation (LDA) (pure local), Perdew-Becke-Ernzerhof (PBE) (gradient correc...

Abstract For more than three decades, nearly free-electron elemental metals have been a topic of debate because the computed bandwidths are significantly wider in local density approximation to density-functional theory (DFT) indicated by angle-resolved photoemission (ARPES) experiments. Here, we systematically investigate this using first principles calculations for alkali and alkaline-earth D...

Shape-shifting molecules such as bullvalene undergo rapid structural reorganizations via degenerate Cope rearrangements. Here, we obtain accurate CCSD(T)/CBS barrier heights and reaction energies for a wide range of rearrangements in substituted bullvalenes (C10H9R, R = NH3, OH, CH3, H, F, Cl, SH, CN). We use this benchmark dataset to evaluate the performance DFT ab initio methods kinetics ther...