Theories of the chemical bond aim to explain the structures and stabilities of molecules, and different theories aim for different levels of explanation. The most important theories are those that give simple explanations for the structures and stabilities of the most stable molecules ; broadly speaking, those that we find in bottles on the shelf of a laboratory. However, as experimental chemis...

Hardness is too complex to be described by first principles. Based on the dielectric chemical bond theory, a semiempirical approach for the evaluation of the hardness of ionic oxide crystals has been proposed. It was applied to predict the hardness of complex crystals such as the optical crystals yttrium aluminum garnet, the LaMgAl11O19 aluminates, and the high-Tc superconductor YBa2Cu3O7. The ...

Control over the breakage of a certain chemical bond in a molecule by an ultrashort laser pulse has been considered for decades. With the availability of intense non-resonant laser fields it became possible to pre-determine femtosecond to picosecond molecular bond breakage dynamics by controlled distortions of the electronic molecular system on sub-femtosecond time scales using field-sensitive ...

ELF is a function of the 3D-coordinates which is large in the regions where orbitals localize. It is closely related to LOL and the Fermi hole mobility function. While it has been used with considerable success for analyzing the chemical bond in molecules and crystals, it seems to have some intrinsic limits, which are discussed. q 2005 Elsevier B.V. All rights reserved.

Introducing organic molecules in electronics, in general, and as active electronic transport components, in particular, is to no small degree limited by the ability to connect them electrically to the outside world. Making useful electrical contacts to them requires achieving this either without altering the molecules, or if they are affected, then in a controlled fashion. This is not a trivial...

The magnetic properties of proposed all-carbon graphene-fullerene nanobuds have been investigated through spin-polarized density functional theory. Four structures (A, B, C and D) are proposed in terms of the geometry, and analysis of the formation of new chemical bonds in the nanobuds is conducted. Cases A and B possess magnetic moments of nearly 6 μ(B), originating from unpaired spins due to ...

The viewing of this problem is the key moment in the theory of a chemical bond. I convert attention of the reader that the material enunciated in this chapter, completely is property of new physics (chemistry). The official science in the theory of a chemical bond prolongs to be carried with electronic "clouds", however, terming them already by "orbitals". The interaction of atoms is explained ...

When two phases of water are at equilibrium, the ratio of hydrogen isotopes in each is slightly altered because of their different phase affinities. This isotopic fractionation process can be utilized to analyze water's movement in the world's climate. Here we show that equilibrium fractionation ratios, an entirely quantum mechanical property, also provide a sensitive probe to assess the magnit...

We explore theoretically the ultrafast transfer of a double electron hole between the functional groups of glycine after K-shell ionization and subsequent Auger decay. Although a large energy gap of about 15 eV initially exists between the two electronic states involved and coherent electronic dynamics play no role in the hole transfer, we find that the double hole is transferred within 3 to 4 ...

We investigate femtosecond photoassociation of thermally hot atoms in the gas phase and its coherent control. In the photoassociation process, formation of a chemical bond is facilitated by light in a free-to-bound optical transition. Here, we study free-to-bound photoassociation of a diatomic molecule induced by femtosecond pulses exciting a pair of scattering atoms interacting via the van-der...