Related papers: Structure and bonding of second-row hydrides
Hydroxide ion transport and structure in aqueous media is fundamental to many chemical and biological processes. Research on hydroxide behavior has primarily focused on a single fully solvated hydroxide, either as an isolated cluster or in…
Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…
Binary uranium hydrides, UHx (x = 1, 2, 3, 5, 6, 7, 8), with different crystal symmetries are potentially interesting compounds for high-Tc superconductivity and as hydrogen storage systems. In this work we have explored the structural,…
Recurrence relations of perturbation theory for hydrogen ground state are obtained. With their aid polarizabilities in constant perpendicular electric and magnetic fields are computed up to 80th order. The high orders asymptotic is compared…
Bonding in the C$_2$ molecule is investigated with CAS(8,8) wave functions using canonical MOs. In a subsequent step, orthogonal atomic orbitals are constructed by localizing the CASSCF MOs on the two carbon atoms with an orthogonal…
Zirconium alloys are used as nuclear fuel cladding material due to their mechanical and corrosion resistant properties together with their favorable cross-section for neutron scattering. At running conditions, however, there will be an…
Chemical bondings of graphene oxides with oxygen concentration from 1\% to 50\% are investigated using first-principle calculations. Energy gaps are mainly determined by the competition of orbital hybridizations in C-C, O-O, and C-O bonds.…
The MCAS Way extends the MCAS concept of atomic orbitals to molecular bonding. There are many examples given for each bonding type. Part I: The MCAS atomic orbital concept. There are no spherical orbitals and spin pairing does not occur…
Analysis of the electron density distribution in clusters composed of hydrogen fluoride, water, and ammonia molecules, especially within the hydrogen-bond domains, reveals the existence of both \sigma- and \pi-binding between molecules. The…
The study is aimed at revealing the most important substructures (fragments) of polyenes with heteroatoms determining the alteration in the conjugation energy of the whole compound due to substitution and the relevant charge redistribution.…
Hybridization effects play a crucial role in determining the electronic properties of hybrid inorganic/organic interfaces. To gain insight into these important interactions, we perform a first-principles study based on hybrid…
All leptons, quarks, and gauge bosons can be placed in the periodic table of elementary particles. As the periodic table of elements derived from atomic orbital, the periodic table of elementary particles is derived from the two sets of…
Relativistic hydrodynamics is essential to our current understanding of nucleus-nucleus collisions at ultrarelativistic energies (current experiments at the Relativistic Heavy Ion Collider, forthcoming experiments at the CERN Large Hadron…
Understanding the hydration and diffusion of ions in water at the molecular level is a topic of widespread importance. The ammonium ion (NH$_4^+$) is an exemplar system that has received attention for decades because of its complex…
We report new computational and experimental evidence of an efficient and astrochemically relevant formation route to formaldehyde (H$_2$CO). This simplest carbonylic compound is central to the formation of complex organics in cold…
HCl, a 'textbook' example of a polar covalent molecule, is a well-known compound of hydrogen and chlorine. Inspired by the discovery of unexpected stable stoichiometries of sodium chlorides, we performed systematic searches for all stable…
A number of successful theoretical models of hardness have been developed recently. A thermodynamic model of hardness, which supposes the intrinsic character of correlation between hardness and thermodynamic properties of solids, allows one…
Chemical bonding governs how atoms interact to form compounds, thereby determining their physicochemical properties. Despite being an elusive concept, chemical bonding has led to the development of models and tools to explain and predict…
Two-dimensional materials can be crafted with structural precision approaching the atomic scale, enabling quantum defects-by-design. These defects are frequently described as artificial atoms and are emerging optically-addressable spin…
We present a first-principles description of anisotropic materials characterized by having both weak (dispersion-like) and strong covalent bonds, based on the Adiabatic--Connection Fluctuation--Dissipation Theorem within Density Functional…