Related papers: Chemical Bonding in the C$_2$ Molecule
We study a two-component Bose gas with a symmetric spin-orbit coupling, and find that two atoms can form a bound state with any intra- or inter-species scattering length. Consequently, in the dilute limit, the Bardeen-Cooper-Shrieffer (BCS)…
We theoretically investigate the quantum correlations (in terms of concurrence of indistinguishable electrons) in a prototype molecular system (hydrogen molecule). With the assistance of the standard approximations of the linear combination…
The formation of molecules and supramolecular structures results from bonding by conservative forces acting among electrons and nuclei and giving rise to equilibrium configurations defined by minima of the interaction potential. Here we…
A method for increasing the accuracy of configuration interaction (CI) calculations of molecules and other electronic systems is proposed. The energy defect of a given calculation is associated with the electron pair origin of…
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…
Spin-orbit coupling (SOC) plays an important role in determining the structural and electronic properties of recently proposed two-dimensional planar pentagonal materials. In this work, density functional theory calculations are employed to…
In the light of recent interesting experimental work on MgV$_2$O$_4$ we employ the density functional theory to investigate the crucial role played by different interaction parameters in deciding its electronic and magnetic properties. The…
This paper introduces a new representation method that is mainly based on chemical bonds among atoms in materials. Each chemical bond and its surrounded atoms are considered as a unified unit or a local structure that is expected to reflect…
The basic concepts of orbital entanglement and its application to chemistry are briefly reviewed. The calculation of orbital entanglement measures from correlated wavefunctions is discussed in terms of reduced $n$-particle density matrices.…
We present a theory of two-component atomic Fermi superfluid with tunable pairing interaction in a thin spherical shell subject to spin-orbit coupling (SOC). By incorporating SOC into the Fermi superfluid in the BCS-Bose Einstein…
Emergent phenomena at heterointerfaces are directly associated with the bonding geometry of adjacent layers. Effective control of accessible parameters, such as the bond length and bonding angles, offers an elegant method to tailor…
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…
Identifying and characterizing new magnetic systems with Co2+ ions can enhance our understanding of quantum behavior since Co2+ can host a pseudospin-1/2 magnetic ground state. Understanding the magnetic ground state and the phase diagrams…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
We demonstrate the formation of a single RbCs molecule during the merging of two optical tweezers, one containing a single Rb atom and the other a single Cs atom. Both atoms are initially predominantly in the motional ground states of their…
The molecular dissociation energy has often been explained and discussed in terms of singlet bonds, formed by bounded pairs of valence electrons. In this work we use a highly correlated resonating valence bond ansatz, providing a consistent…
Transition metal oxides exhibit various competing phases and exotic phenomena depending on how their reaction to the rich degeneracy of the $d$-orbital. Large spin-orbit coupling (SOC) reduces this degeneracy in a unique way by providing a…
Recent high-resolution and sensitivity ALMA observations have unveiled the carbon isotope ratios ($^{12}$C/$^{13}$C) of Complex Organic Molecules (COMs) in a low-mass protostellar source. To understand the $^{12}$C/$^{13}$C ratios of COMs,…
We study the two-body bound states in a spin-orbital-angular-momentum (SOAM) coupled quantum gas of fermions. Two different configurations are considered: an attractive $s$-wave interaction exists between two spin species that are SOAM…
Morphological transformations of amphiphilic AB diblock copolymers in mixtures of a common solvent (S1) and a selective solvent (S2) for the B block are studied using the simulated annealing method. We focus on the morphological…