Related papers: Chemical Bonding in the C$_2$ Molecule
The reactivity of interstellar carbon atoms (C) on the water-dominated ices is one of the possible ways to form interstellar complex organic molecules (iCOMs). In this work, we report a quantum chemical study of the coupling reaction of C…
Present work demonstrates the formation of spin-orbital polarons in electron doped copper oxides, that arise due to doping-induced polarisation of the oxygen orbitals in the CuO$_2$ planes. The concept of such polarons is fundamentally…
Based on first-principles calculations we show that the oxidation of ultrathin films of Ca$_2$N electrides, electrenes, drives a hexagonal$\rightarrow$tetragonal structural transition. The ground state configuration of the oxidized…
The molecule-like structure of the C isotopes (A=12, 14, 16) is investigated using a microscopic $\alpha+\alpha+\alpha+n+n+\cdot \cdot \cdot$ model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both…
Solid state physics deals with systems composed of atoms with strongly bound electrons. The tunneling probability of each electron is determined by interactions that typically extend to neighboring sites, as their corresponding wave…
We develop a two-orbital Hubbard model of electron correlations in ultrathin (111)-oriented fcc films of late transition metals such as Co and Ni. Our model indicates that the Mott-Hund's interaction results in ferromagnetic…
By using solid-state reactions, we successfully synthesize new oxyselenides CsV$_2$Se$_{2-x}$O (x = 0, 0.5). These compounds containing V$_2$O planar layers with a square lattice crystallize in the CeCr$_2$Si$_2$C structure with the space…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
The superconducting (SC) state of iron-based compounds in both tetragonal and orthorhombic phases is studied on the basis of an effective Hamiltonian composed of the kinetic energy including the five Fe 3d-orbitals, the orthorhombic…
A new approach to chemical bonding is introduced in order to provide an improved understanding of the connection between basic quantum mechanics and the covalent pair bond. It's focus is on the fact that the energy of the bond is largely…
We experimentally show that the N-H bond cleavage in pyrrole molecule following resonant electron attachment is allowed and controlled by the motion of the atoms which are not dissociating, namely of the carbon-attached hydrogen atoms. In…
Benzene, a hexagonal molecule with formula C$_6$H$_6$, is one of the most important aromatic hydrocarbons. Its structure arises from the $sp^{2}$ hybridization from which three in-plane $\sigma$-bonds are formed. A fourth $\pi$-orbital…
The Hamiltonian for a small number, N <= 11, of bosons in a rapidly rotating harmonic trap, interacting via a short range (contact potential) or a long range (Coulomb) interaction, is studied via an exact diagonalization in the lowest…
The electronic structure of magnetic lanthanide atoms is fascinating from a fundamental perspective. They have electrons in a submerged open 4f shell lying beneath a filled 6s shell with strong relativistic correlations leading to a large…
The magnetic response of antiferromagnetic CsO2, coming from the p-orbital S=1/2 spins of anionic O2- molecules, is followed by 133Cs nuclear magnetic resonance across the structural phase transition occuring at Ts1=61 K on cooling. Above…
We present a general formula for the tight-binding representation of momentum matrix elements needed for calculating the conductivity based on the Kubo-Greenwood formula using atomic orbitals, which are in general not orthogonal to other…
Using realistic low-energy model with parameters derived from the first-principles electronic structure calculation, we address the origin of the quasi-one-dimensional behavior in orthorhombic NaV$_2$O$_4$, consisting of the double chains…
Freezing of charged colloids on square or triangular two-dimensional periodic substrates has been recently shown to realize a rich variety of orientational orders. We propose a theoretical framework to analyze the corresponding structures.…
Mergoassociation of two ultracold atoms to form a weakly bound molecule can occur when two optical traps that each contain a single atom are merged. Molecule formation occurs at an avoided crossing between a molecular state and the lowest…
The doping and temperature dependent optical conductivity spectra of the quasi-two-dimensional Ca_{2-x}Sr_xRuO_4 (0.0=<x=<2.0) system were investigated. In the Mott insulating state, two electron correlation-induced peaks were observed…