相关论文: When a covalent bond is broken?

The form of an effective electron-electron interaction in a quantum wire with a large static dielectric constant is determined and the resulting properties of the electron liquid in such a one-dimensional system are described. The exchange…

Quantum entanglement is a concept commonly used with reference to the existence of certain correlations in quantum systems that have no classical interpretation. It is a useful resource to enhance the mutual information of memory channels…

Entanglement is a key issue in the quantum physics which gives rise to resources for achieving tasks that are not possible within the realm of classical physics. Quantum entanglement varies with the evolution of the quantum systems. It is…

Bound electron pairs formed due to the peculiarities of the band dispersion of electrons in crystals attract much interest because they can carry charge and spin even in the absence of band conductivity. However, such an important parameter…

Breaking of an atomic chain under stress is a collective many-particle tunneling phenomenon. We study classical dynamics in imaginary time by using conformal mapping technique, and derive an analytic formula for the probability of breaking.…

In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…

This paper develops a damage model for unfilled cross-linked rubbers based on the concept of scission of polymer chains. The model is built up on the well-known Gent elastic potential complemented by a kinetic equation describing effects of…

Polyelectrolytes in poor solvents show a necklace structure where collapsed polymer pearls are linked to stretched strings. In the present paper the elasticity of such chains is studied in detail. Different deformation regimes are…

When a corrosive solution reaches the limits of a solid sample, a chemical fracture occurs. An analytical theory for the probability of this chemical fracture is proposed and confirmed by extensive numerical experiments on a two dimensional…

Coupled electronic and nuclear motions govern chemical reactions, yet disentangling their interplay during bond rupture remains challenging. Here we follow the light-induced fragmentation of Br$_2$ using a coincidence-based multi-messenger…

Electron correlation effects are essential for an accurate ab initio description of molecules. A quantitative a priori knowledge of the single- or multi-reference nature of electronic structures as well as of the dominant contributions to…

In an earlier paper, W. Kohn had qualitatively introduced the concept of "nearsightedness" of electrons in many-atom systems. It can be viewed as underlying such important ideas as Pauling's "chemical bond," "transferability" and Yang's…

Multi-configurational electronic structure theory delivers the most versatile approximations to many-electron wavefunctions, flexible enough to deal with all sorts of transformations, ranging from electronic excitations, to open-shell…

This paper develops a damage model for unfilled cross-linked rubbers based on the concept of scission of polymer chains. The model is built up on the well-known Gent elastic potential complemented by a kinetic equation describing effects of…

The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…

Probabilities to find a chosen number of electrons in flexible domains of space are calculated for highly correlated wave functions. Quantum mechanics can produce higher probabilities for chemically relevant arrangements of electrons in…

Electron-electron correlation forms the basis of difficulties encountered in many-body problems. Accurate treatment of the correlation problem is likely to unravel some nice physical properties of matter embedded in this correlation. In an…

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…

Electromagnetic splittings for mesons and baryons are calculated in a formalism where the constituent quarks are considered as dressed quasiparticles. The electromagnetic interaction, which contains coulomb, contact, and hyperfine terms, is…

When monatomic contacts are stretched, their conductance behaves in qualitatively different ways depending on their constituent atomic elements. Under a single assumption of resonance formation, we show that various conductance behavior can…