Abstract The titled relationship is considered in this paper terms of the (de)localization phenomenon and its emanation positional coordinate space. similarity between strength bonding a topological atom (in sense population corresponding atomic surface) delocalization index discussed. Based on hypervirial theorem, scalar one‐particle field suggested to visualize consequences for formation bond...

Localization and delocalization indices derived in the framework of the quantum Atoms in Molecules theory have recently been used to analyze the electron-pair structure of closed-shell molecules. Here we report calculations of localization and delocalization indices for open-shell molecules at the Hartree-Fock (HF) level. Several simple doublet and triplet radical molecules are studied. In gene...

Novel DNA base pair derivatives (A2CunU, A2CunC, G3CunU, and G3CunC) are designed by aromatic expansion of pyrimidine bases with four kinds of hetero-rings (denoted by nC and nU, n = 1, 2, 3, and 4) and metal-decoration through Cu replacement of hydrogens in the Watson-Crick hydrogen bond region. Their structures and properties are calculated for examining the cooperative effects of the two mod...

We introduce a definition of a "localization width" whose logarithm is given by the entropy of the distribution of particle component amplitudes in the Lyapunov vector. Different types of localization widths are observed, for example, a minimum localization width where the components of only two particles are dominant. We can distinguish a delocalization associated with a random distribution of...

We investigate the delocalization transition appearing in an exclusion process with two internal states, respectively on two parallel lanes. At the transition, delocalized domain walls form in the density profiles of both internal states, in agreement with a mean-field approach. Remarkably, the topology of the system's phase diagram allows for the delocalization of a (localized) domain wall whe...

In the present work, we analyze the pi-electronic delocalization in a series of annulenes and their dications and dianions by using electron delocalization indices calculated in the framework of the quantum theory of atoms in molecules. The aim of our study is to discuss the Hückel's 4n + 2 rule from the viewpoint of pi-electronic delocalization. Our results show that there is an important incr...

We have studied the topological and local aromaticity of BN-substituted benzene, pyrene, chrysene, triphenylene and tetracene molecules. The nucleus-independent chemical shielding (NICS), harmonic oscillator model of aromaticity (HOMA), para-delocalization index (PDI) and aromatic fluctuation index (FLU) have been calculated to quantify aromaticity in terms of magnetic and structural criteria. ...

• Breakdown of the additive hypothesis for electronic polarizability due to charge delocalization. Electronic grows non-linearly with size conjugated region. A quadratic correction improves DFT volumes isolated ions regard experiments. An atlas was produced estimated refractive index 1216 ion combinations. Tuning delocalization in cations allows obtaining indices higher than 2.0. on molecular b...

We study the impact of quenched disorder on dynamics locally constrained quantum spin chains, that describe 1D arrays Rydberg atoms in both frozen (Ising-type) and dressed ($XY$-type) regime. Performing large-scale numerical experiments, we observe no trace many-body localization even at large disorder. Analyzing role terms systems show they act two, distinct competing ways: as an on-site term ...