In this work, based on the experimental electron density, we present the approximate spatial distributions of the Pauli potential, one of the key quantities in the orbital-free density functional, for three crystalline systems: diamond, cubic boron nitride, and magnesium diboride. Our aim is to reveal a link between the Pauli potential and the orbital-free picture of chemical bond. We also expa...

This study aims to control the wettability of pure transition metals by liquid sodium or tin. Such was evaluated measuring contact angles with droplet method. Pure titanium, iron, nickel, copper, and molybdenum were selected as specimens in this experiment. All experiments conducted an environment high argon gas extremely low moisture avoid influence oxygen on metals. The measurement temperatur...

Density functional theory calculations and wave analysis are used to examine the (SO2)n (SO2)n–H2O clusters with n = 1–7. The nature of interactions is explored by molecular electrostatic potentials, electron density distribution, atoms in molecules, noncovalent interaction, energy decomposition analysis. putative global minimum SO2 molecules has a 3D growth pattern tetrahedral. In hydrated clu...

Cooperative properties of halogen bonds were investigated with computational experiments based on dispersion-corrected relativistic density functional theory. The bonding mechanism in linear chains cyanogen halide (X−CN), halocyanoacetylene (X−CC−CN), and 4-halobenzonitrile (X−C6H4−CN) examined for X = H, Cl, Br, I. Our energy decomposition Kohn-Sham molecular-orbital analyses revealed the stud...

A DFT study of the electronic properties of ansa-titanocene dichloride is reported. Molecular orbital analysis, polarizability, hyperpolarizability, thermodynamic analysis and natural bond orbital (NBO) theory are the main aim of the present research. The computed structural parameters show a good agreement with the similar experimental results. The calculated HOMO and LUMO energies show that c...

The Density Functional Theory (DFT) and the Natural Bond Orbital (NBO) calculations basedmethod B3LYP/6-31G* were carried out to study the interaction of carbon nanotube (8,0) withnitrobenzene in two situations perpendicular and parallel. Formation energies of compounds,charges, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular'orbital (LUMO) and the HOMO-LUMO ba...

Classically, the MH2 bonding is viewed as cis-M(H)2 (or dihydride complex), however in complexes such as Mo(CO)3(PPr3)2H2, the dihydrogen (η-H2) ligand was found with it’s H-H bond intact (dihydrogen complex). To compare and contrast the classical and nonclassical views of the MH2 bonding, neutron diffraction analysis of classical and nonclassical complexes were compared. A proton NMR method ba...