Related papers: Chemical Bonding in the C$_2$ Molecule
With octahedrally coordinated $t_{\rm 2g}$ orbitals which are active at filling $n=2$, the $\rm Sr_2CrO_4$ compound exhibits rich interplay of spin-orbital physics with tetragonal distortion induced crystal field tuning by external agent…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
Strongly anisotropic spin-orbit coupling (SOC) renormalization and strongly enhanced orbital magnetic moments are obtained in the fully self consistent approach including the orbital off-diagonal spin and charge condensates. For moderate…
We have investigated the structural and magnetic transitions in CsCoO$_2$ using calorimetric measurements, neutron powder diffraction (NPD), density functional theory (DFT) calculations and muon-spin relaxation ($\mu$SR) measurements.…
The spin-orbit interaction is a crucial element of many semiconductor spintronic technologies. Here we report the first experimental observation, by magneto-optical spectroscopy, of a remarkable consequence of the spin-orbit interaction for…
We develop a model of molecular binding based on the Bohr-Sommerfeld description of atoms together with a constraint taken from conventional quantum mechanics. The model can describe the binding energy curves of H2, H3 and other molecules…
Quantum information protocols utilizing atomic ensembles require preparation of a coherent spin state (CSS) of the ensemble as an important starting point. We investigate the magneto-optical resonance method for characterizing a spin state…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
With electron filling $n=1$ in the $\rm Sr_2VO_4$ compound, the octahedrally coordinated $t_{\rm 2g}$ orbitals are strongly active due to tetragonal distortion induced crystal field tuning by external agent such as pressure. Considering the…
Multiconfiguration expansions frequently target valence correlation and correlation between valence electrons and the outermost core electrons. Correlation within the core is often neglected. A large orbital basis is needed to saturate both…
The Li-centered "ferric wheel" molecules with six oxo-bridged iron atoms form molecular crystals. We probed their electronic structure by X-ray photoelectron (XPS) and soft X-ray emission spectroscopy (XES), having calculated in parallel…
Akali superoxides AO2 (A=Na, K, Rb, Cs), due to an open p shell of the oxygen ion O2^- with degenerate pi orbitals, have spin and orbital degrees of freedom. The complex magnetic, orbital, and structural phase transitions observed…
The crystal structure, mechanical properties and electronic structure of ground state BeH$_{2}$ are calculated employing the first-principles methods based on the density functional theory. Our calculated structural parameters at…
High-pressure can transform the structures and compositions of materials either by changing the relative strengths of bonds or by altering the oxidation states of atoms. Both effects cause unconventional compositions in novel compounds that…
CsO2 is a member of the family of alkali superoxides (formula AO2 with A= Na, K, Rb and Cs) that exhibit magnetic behavior arising from open $p$-shell electrons residing on O2- molecules. We use neutron diffraction to solve the crystal and…
The major chemical feature of an element is the number of electrons available for forming chemical bonds. A doctrine rooted in the atomic shell model states that the atoms will maintain a complete inner shell while interacting with other…
We derive a model for the highest occupied molecular orbital band of a C60 crystal which includes on-site electron-electron interactions. The form of the interactions are based on the icosahedral symmetry of the C60 molecule together with a…
Band structure properties of $^{182}$Os are investigated through a particle number and angular momentum constrained generator coordinate(GCM) calculation based on self-consistent three-dimensional cranking solutions. From the analysis of…
In a recent work, we introduced the foundations of an orthogonally constrained complete active space self-consistent field (OC-CASSCF) framework that produces state-specific molecular orbitals for mutually orthogonal multiconfigurational…
Negative charge transfer $AB$O$_3$ oxides may undergo electronic metal--insulator transitions (MIT) concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase (or both)…