The Mg(BiO2)2 is the orthorhombic crystal system acting as semiconductor in electric devices. To evaluate electronic band structures, the total density of state (TDOS) and the partial density of state (PDOS), Generalized Gradient Approximation (GGA) based on the Perdew–Burke–Ernzerhof (PBE0) was used for Mg(BiO2)2. The band gap was recorded at 0.959 eV, which is supported by a good semiconducto...

Developing efficient photocatalysts for clean energy generation is crucial to achieving net-zero emissions. To this end, we investigate the behavior of photoexcited charges in bismuth oxyhalides BiOX (X = F, Cl, Br, and I), a family inexpensive promising photocatalysts. model localization excess electrons holes, use hybrid density functional theory PBE0(α). Our results indicate that electron po...

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...

Fluorinated copolymers with perfluoroalkyl side chains have widespread use in applications requiring superior technology due to their unique surface properties. Kinetic analysis of copolymerization fluorinated acrylates conventional is necessary synthesize such efficiently. However, kinetic investigation reactions are limited the literature experimental difficulties. In this study, methyl metha...

The structure and substitution energies of dichlorotris(triphenylphosphine)ruthenium(II) complex, [RuCl2(PPh3)3], was computed with ten different methods at the density functional theory level using a composition basis sets. PBE0 led to best description bond lengths, while MN12-L yielded results for angles. For calculation Ru-P dissociation energies, were obtained M06-L functional. nature discu...

The kinetic energy-dependent reactions of the atomic actinide uranium cation (U+) with H2, D2, and HD were examined by guided ion beam tandem mass spectrometry. An average 0 K bond dissociation energy D0(U+ – H) = 2.48 ± 0.06 eV is obtained analysis endothermic product cross sections. Quantum chemistry calculations performed for comparison experimental thermochemistry, including high-level CASS...

Organic–inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron–electron interaction and spin-orbit coupling (SOC), quantitative theoretical description is still a challenge as evidenced by wide variety of results available in literature. Here, various methodologies computing electronic structure eva...

Most torsional barriers are predicted with high accuracies (about 1 kJ/mol) by standard semilocal functionals, but a small subset was found to have much larger errors. We created database of almost 300 carbon–carbon barriers, including 12 poorly behaved that stem from the Y═C—X group, where Y is O or S and X halide. Functionals enhanced exchange mixing 50%) worked well for all barriers. poor ac...