Related papers: Chemical bonding in three-membered ring systems
The elastic and alpha-production channels for the 6He+208Pb reaction are investigated at energies around the Coulomb barrier (E_{lab}=14, 16, 18, 22, and 27 MeV). The effect of the two-neutron transfer channels on the elastic scattering has…
The MCAS Way extends the MCAS concept of atomic orbitals to molecular bonding. There are many examples given for each bonding type. Part I: The MCAS atomic orbital concept. There are no spherical orbitals and spin pairing does not occur…
The electronic structure of crystalline CdTe, CdO, $\alpha$-TeO$_2$, CdTeO$_3$ and Cd$_3$TeO$_6$ is studied by means of first principles calculations. The band structure, total and partial density of states, and charge densities are…
The fusion process of $^{48}$Ca induced reactions is studied with the two-step model. In this model, the fusion process is devided into two stages: first, the sticking stage where projectile and target come to the touching point over the…
This report presents consistent insight into the mechanism behind the unusual behavior of nitride compounds from the perspective of tetrahedron bond formation and its consequence on valence density of states. An extension of the recent…
The kinetics, dynamics and conformational specificities for the ionic Diels-Alder reaction (polar cycloaddition) of maleic anhydride with 2,3-dibromobutadiene radical ions have been studied theoretically using multisurface adiabatic…
The ratio of the Zeeman splitting to the cyclotron energy ($M=\Delta E_Z / \hbar \omega_c$), which characterizes the relative strength of the spin-orbit interaction in crystals, is examined for the narrow gap IV-VI semiconductors PbTe,…
We identify by ab initio calculations a new type of three-dimensional carbon allotropes constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C$_8$ lattice. The resulting $sp+sp^3$-hybridized cubane-yne and…
The influence of spin-orbit interaction on chemical bonds in elemental solids and homonuclear dimers is analyzed by means of density-functional-theory calculations. Employing highly precise all-electron full-potential methodology, our…
We analyze the possibility of symmetry-lowering induced by pseudo-Jahn--Teller interactions in six previously studied azaphenalenes that are known to have their first excited singlet state (S$_1$) lower in energy than the triplet state…
The chemical bond is one of the most powerful, yet controversial concepts in chemistry, explaining property trends in solids. Recently, a novel type of chemical bonding has been identified in several higher chalcogenides, characterized by a…
The non-relativistic three-body Schr\"odinger equation of the heteronuclear molecular ion HD$^+$ is solved in perimetric coordinates using the Lagrange-mesh method. Energies and wave functions of the four lowest vibrational bound or…
A quantitative theoretical study of the dissociative recombination of SH$^+$ with electrons has been carried out. Multireference, configuration interaction calculations were used to determine accurate potential energy curves for SH$^+$ and…
The molecule-like structure of the C isotopes (A=12, 14, 16) is investigated using a microscopic $\alpha+\alpha+\alpha+n+n+\cdot \cdot \cdot$ model. The valence neutrons are classified based on the molecular-orbit (MO) model, and both…
Adsorption of benzene on the Si(100) surface is studied from first principles. We find that the most stable configuration is a tetra-$\sigma$-bonded structure characterized by one C-C double bond and four C-Si bonds. A similar structure,…
The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…
The chemical bonding in the carbide core and the surface chemistry in a new group of transition-metal carbides Tin+1Cn-Tx (n=1,2) called MXenes have been investigated by surface-sensitive valence band X-ray photoelectron spectroscopy.…
Active sites of molybdenum and tungsten enzymes, particularly mononuclear tungsten formate dehydrogenase (FDH) have been theoretically investigated towards their interaction with CO2. Obvious {\pi} interaction has been found between the 2e…
The structural and electronic properties of interfaces between beta-SiC and III-V semiconductors are studied by first-principles calculations. Favorable bonding configurations are found to form between Si-V and C-III (model A) for BN, AlN,…
Compound-nucleus fusion and binary-reaction mechanisms have been investigated for the $^{35}$Cl+$^{24}$Mg system at an incident beam energy of E$_{Lab}$= 282 MeV. Charge distributions, inclusive energy spectra, and angular distributions…