The valence bond-like picture of the chemical bond is deeply rooted into the qualitative general chemistry framework and electron-pair covalent bonds are often considered as the “standard” chemical bond. Conversely, odd-electron and multicenter bonds are seen as anomalous, unrepresentative, or just different types of bonds. In this work, the powerful Interference Energy Analysis (IEA) approach ...

The adsorption of the H2S molecule on the undoped and N-doped TiO2 anatase supported Au nanoparticles were studied using density functional theory calculations. The adsorption of H2S on both Au and TiO2 sides of the nanoparticle was examined. On the TiO2 side, the fivefold coordinated titanium site was found to be the most favorable binding site, giving rise to the strong interaction of H2S wit...

New chemical-state-specific scanned-energy mode photoelectron diffraction experiments and density functional theory calculations, applied to CO, CO/H, and N2 adsorption on Ni(100), show that chemisorption bond length changes associated with large changes in bond strength are small, but those associated with changes in bond order are much larger, and are similar to those found in molecular syste...

This essay provides a perspective on several issues in valence bond theory: the physical significance of semilocal bonding orbitals, the capability of valence bond concepts to explain systems with multireferences character, the use of valence bond theory to provide analytical representations of potential energy surfaces for chemical dynamics by the method of semiempirical valence bond potential...

While the theory of chemical bonding has advanced rapidly as more and more details of the quantum mechanical problem have been taken into account, surprisingly little effort has gone into the developement of intuitive models to interpret the results obtained by more sophisticated means. This article introduces an approach to chemical bonding, which should give a better connection between basic ...

Incorporating the tight-binding theory and the bond order-length-strength (BOLS) correlation into the X-ray photoelectron spectra of Ag(111) and (100) surfaces and the Auger electron spectra of Ag nanoparticles deposited on Al2O3 and CeO2 substrates has led to quantitative information of the 3d5/2 and the valence binding energies of an isolated Ag atom and their shifts upon bulk, defect, surfac...

Tetryzoline(TH) is an adrenergic agent (vasoconstrictors) and derived from imidazoline. This compound is closely related to naphazoline hydrochloride in its pharmacological action. Nanotechnology has been used to provide advanced biomedical research tools in drug delivery. The fullerene family especially C60 derivatives have appealing photo-, electro-chemical and physical properties for biomedi...

We present an ab initio molecular dynamics algorithm at the generalized valence bond level. It does not need a precalculated potential energy surface or model Hamiltonian; instead the nuclei move according to first principles forces derived from the electronic wave function which in turn follows the movement of the nuclei. This technique includes the dominant static electron correlations, it ca...

A two-center three-electron 2c–3e bond (hemi-bond) is a non-classical chemical bond, and its existence has been supposed in radical cation clusters with lone pairs. Though the nature of the hemi-bond and its role in the reactivity of radical cations have attracted great interest, spectroscopic observations of hemibonded structures have been very scarce. In the present study, the presence of a s...