Related papers: Chemical Bonding in Many Electron Molecules
These two accompanying papers treat two mode entanglement for systems of identical massive bosons and the relationship to spin squeezing and other quantum correlation effects. Entanglement is a key quantum feature of composite systems where…
Biological adhesion is a critical mechanical function of complex organisms operating at multiple scales. At the cellular scale, cell-cell adhesion is remarkably tunable to enable both cohesion and malleability during development,…
This short review presents a few case studies of finite electron systems for which strong correlations play a dominant role. In simple metal clusters, the valence electrons determine stability and shape of the clusters. The ionic skeleton…
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…
The bonding pattern of a covalent semiconductor is disrupted when a surface is cut while keeping a rigid (truncated bulk) geometry. The covalent bonds are partly reformed (with a sizeable energy gain) when reconstruction is allowed. We show…
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…
Understanding the nature of chemical bonding in solids is crucial to comprehend the physical and chemical properties of a given compound. To explore changes in chemical bonding in lead chalcogenides (PbX, where X = Te, Se, S, O), a…
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…
Electron accumulation in interatomic regions is a fundamental quantum phenomenon dictating chemical bonding and material properties, yet its origin remains elusive across disciplines. Here, we report a quantum accumulation effect --…
We review the binding and energy level alignment of $\pi$-conjugated systems on metals, a field which during the last two decades has seen tremendous progress both in terms of experimental characterization as well as in the depth of…
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…
The Electron Localization Function (ELF) by Becke and Edgecombe [J. Chem. Phys. {\bf 92}, 5397 (1990)] is routinely adopted as a descriptor of atomic shells and covalent bonds. Since the ELF and its related quantities find useful…
A covariant formalism is used in order to examine the status of Maxwell equations and to unify the concept of balances, for all chemical engineering applications in relation with electrodynamics. The resulting formal structure serves as a…
Chemical reactions involve the movement of charges, and this work presents a mathematical model for describing chemical reactions in electrolytes. The model is developed using an energy variational method that aligns with classical…
We analyze the properties of the exact solution obtained by us recently for the extended Hetiler-London model for chemical bonding which has an analytic form. The emphasis is put on defining two-particle entanglement correlation as the…
Coagulation and fragmentation (CF) is a fundamental process by which particles attach to each other to form clusters while existing clusters break up into smaller ones. It is a ubiquitous process that plays a key role in many physical and…
Traditional multiconfiguration Hartree-Fock (MCHF) and configuration interaction (CI) methods are based on a single orthonormal orbital basis (OB). For atoms with complicated shell structures, a large OB is needed to saturate all the…
Despite recent numerical evidence, one of the fundamental theoretical mysteries of polaritonic chemistry is how and if collective strong coupling can induce local changes of the electronic structure to modify chemical properties. Here we…
The lowest-lying states of LiH have been widely used to develop and calibrate many different methods in quantum mechanics. In this paper we show that the electron-transfer processes occurring in these two states are a difficult test for…
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…