相关论文: Atomic Structure of Benzene Which Accounts for Res…

The recent new structure of benzene shows that it consists of three C atoms of radii as in graphite alternating with three C atoms with double bond radii. This is different from the hypothetical cyclohexatriene (Kekule structure) involving…

Benzene, a hexagonal molecule with formula C$_6$H$_6$, is one of the most important aromatic hydrocarbons. Its structure arises from the $sp^{2}$ hybridization from which three in-plane $\sigma$-bonds are formed. A fourth $\pi$-orbital…

Two dimensional layers of graphene are currently drawing a great attention in fundamental and applied nanoscience. Graphene consists of interconnected hexagons of carbon atoms as in graphite. This article presents for the first time the…

We apply a variational wave function capable of describing qualitatively and quantitatively the so called "resonating valence bond" in realistic materials, by improving standard ab initio calculations by means of quantum Monte Carlo…

This work presents the relations between the carbon to carbon bond lengths in the single, double and triple bonds and in graphite, butadiene and benzene. The Golden ratio, which was shown to divide the Bohr radius into two parts pertaining…

The atomic structure and mechanical properties of the carbyne (monatomic linear chains), containing from 2 to 21 carbon atoms, are theoretically investigated by ab-initio methods. We demonstrate the existence of a stable cumulene-structure…

The interactions responsible for Feshbach resonances in binary atom collisions produce a condensate of molecules in the atomic BEC-system. We discuss the `ground state' of the condensate system and illustrate that its properties differ…

Recent rsearches have shown that the lengths of the chemical bonds, whether completely or partially covalent or ionic, are sums of the radii of the adjacent atoms and/or ions. On investigating the bond length data for the molecular…

The renormalization method is applied to investigate the electron transmission properties of a circuit containing a benzene molecule, in which one of the carbon atoms has been modified so as to simulate displacement in position or…

The critical nuclear charge Zc required for a heliumlike atom to have at least one bound state was recently determined with high accuracy from variational calculations. Analysis of the wave functions further suggested that the bound state…

It has been shown recently that chemical bond lengths, in general, like those in the components of nucleic acids, caffeine related compounds, all essential amino acids, methane, benzene, graphene and fullerene are sums of the radii of…

Modern electronic-structure theory defines dispersion interactions as connected intramonomer excitations. Using this definition, dispersion contributions have been shown in literature to be large relative to other contributions at van der…

Recently, the bond lengths of the molecular components of nucleic acids and of caffeine and related molecules were shown to be sums of the appropriate covalent radii of the adjacent atoms. Thus, each atom was shown to have its specific…

The electronic structure of benzene in the presence of a high-intensity high-frequency circularly polarized laser supports a middle-of-the-ring electron localization. Here, the laser polarization coincides with the ring plane of benzene.…

In this paper, we use density functional theory to calculate the electronic structure and properties of 46 metallic and semi-metallic elements. The binding energy and bond charge model (BBC) model is combined with the tight binding and…

The interpretation by the author in recent years of bond lengths as sums of the relevant atomic or ionic radii has been extended here to the bonds in the skeletal structures of adenine, guanine, thymine, cytosine, uracil, ribose,…

This paper presents for the first time the exact structures at the atomic level of two important nanomaterials, boron nitride and coronene. Both these compounds are hexagonal layer structures similar to graphene in two dimensions and to…

We study the conductance of an interconnect between two graphene leads formed by a single-atom carbon chain. Its dependence on the chemical potential and the number of atoms in the chain is qualitatively different from that in the case of…

In an atomic gas near a Feshbach resonance, the energy of two colliding atoms is close to the energy of a bound state, i.e., a molecular state, in a closed channel that is coupled to the incoming open channel. Due to the different spin…

The present study revealed quantum mechanically that the C1s binding energy spectra of the small alkanes (upto six carbons) provide a clear picture of isomeric chemical shift in linear alkanes and branched isomers, whereas the valence…