Related papers: Chemical Bonding in the C$_2$ Molecule
Despite the long history of spectroscopic studies of the C$_2$ molecule, fundamental questions about its chemical bonding are still being hotly debated. The complex electronic structure of C$_2$ is a consequence of its dense manifold of…
We calculate the rates of formation and detection of ultracold Cs_2 molecules obtained from the photoassociation of ultracold atoms through the double-well 0g- (6S1/2 + 6P3/2) state. We concentrate on two features previously observed…
The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is…
1$T$-TaS$_2$ is the only insulating transition-metal dichalcogenide (TMD) with an odd number of electrons per unit cell. This insulating state is non-magnetic, making it a potential spin-liquid candidate. The unusual electronic behavior…
We have fabricated hybrid magnetic complexes from V atoms and tetracyanoethylene (TCNE) ligands via atomic manipulation with a cryogenic scanning tunneling microscope. Using tunneling spectroscopy we observe spin-polarized molecular…
A double-atom partitioning of the molecular one-electron density matrix is used to describe atoms and bonds. All calculations are performed in Hilbert space. The concept of atomic weight functions (familiar from Hirshfeld analysis of the…
We consider bosonic dipolar molecules in an optical lattice prepared in a mixture of different rotational states. The 1/r^3 interaction between molecules for this system is produced by exchanging a quantum of angular momentum between two…
Atomic orbitals underpin our understanding of electronic structure, providing intuitive descriptions of bonding, charge transfer, magnetism, and correlation effects. Despite their utility, an atomic basis that is adaptable, strictly…
Fast and efficient state preparation of molecules can be accomplished by optical pumping. Molecular structure that most obviously facilitates cycling involves a strong electronic transition, with favorable vibrational branching (diagonal…
Carbon nanotubes have attracted considerable interest for their unique electronic properties. They are fascinating candidates for fundamental studies of one dimensional materials as well as for future molecular electronics applications. The…
Recently Rydberg atom-ion bound states have been observed using a high resolution ion microscope (Nature 605, 453 (2022)) and the corresponding vibrational dynamics has been spectroscopically analyzed. The atom-ion bond is created by an…
The magnetic moment per Co4+ of P2(gamma)-type NaxCoO2 in Curie-Weiss metal regime is revisited and examined under a newly proposed modification of the octahedral crystal electric field (CEF). The proposed model explains the origin of the…
This paper presents a proposal of a rather new type of effective interatomic interaction for molecular dynamics and similar applications. The model consists of atoms with prescribed geometric arrangement of active orbitals, represented by…
Using a combination of th local-density approximtion (LDA) and dynamicla mean-field theory (DMFT) calculations, we explore the correlated electronic structure of a member of the layered Iron oxychalcogenide Na_{2}Fe_{2}OSe_{2}. We find that…
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an orthogonal $d$-band tight-binding model for iron with only two…
We propose that spatial density matrices, which are singularly important in the study of quantum entanglement, encode the electronic fluctuations and correlations responsible for covalent bonding. From these density matrices, we develop…
A ring-shaped carbon allotrope was recently synthesized for the first time, reinvigorating theoretical interest in this class of molecules. The dual $\pi$ structure of these molecules allows for the possibility of novel electronic…
We compute the two-particle matrix element and Josephson tunneling amplitude in a two-dimensional model of topological superconductivity which captures the physics of the doped Mott insulator. The hydrodynamics of topological electronic…
We derive an exact operatorial reformulation of the rotational invariant slave boson method and we apply it to describe the orbital differentiation in strongly correlated electron systems starting from first principles. The approach enables…
The conventional technique for solving the equations of quantum chemistry (of solid state) is extended unconventionally to the structures possessing certain symmetries. This proposal concerns changing the way for selection of occupied…