Electronic Structure Of Molecules Research Articles

A NEW METHOD OF CALCULATION FOR THE STRUCTURE OF MOLECULES

A new method of calculation of the self-consistent field type is outlined for studying the electronic structure of molecules. In this method the fundamental wave functions refer to individual bonds of the molecule and not to individual electrons as in the existing methods of atomic orbitals and molecular orbitals.

Nuclear Quadrupole Effects and Electronic Structure of Molecules in the Solid State

Measured nuclear quadrupole effects in solids are discussed, compared with nuclear quadrupole coupling in gases, and correlated to some extent with molecular structure in the solid state. The iodine crystal affords a good example of intermolecular interactions in the solid state. In this crystal, nuclear quadrupole effects combined with crystallographic information show two intermolecular covalent bonds per atom, each of about 9 percent importance.

Die rolle der elektronenaffinität der halogene in der chemischen analyse

On the basis of their study on the analysis of halogens and their combinations (including the halogen cyanides), the authors have made the following observations: 1. The electronic structure of molecules, in particular the arrangement of active electrons in a covalent linkage, can not be considered as static, because it depends on the conditions of the surroundings (such as, pH, temperature, etc.). It is necessary to distinguish between the “reactive capacity” (affinity of the electrons) and the “reactive disposition” (speed of reaction) depending on the affinity of the electrons. This conception may also serve in the consideration of the “electronere” phenomena. 2. Halogen halides (including the halogen cyanides) react in aqueous solution giving up always the halogen which possesses the greatest electron-affinity.

Ionization Potentials of Polyatomic Molecules

THE recent development of our knowledge of the electronic structures of molecules makes it possible to specify with reasonable certainty the particular electron with which a definite molecular ionization potential is to be associated. In an organic molecule the variation of an ionization potential with, for example, alkyl or halogen substitution reflects the change in negative charge density in that part of the molecule in which the electron is located. The existence of resonance in a molecule also considerably affects the ionization potentials of the resonating electrons. It is clear, too, that ionization potentials are intimately bound up with chemical activity, dipole moments, refractivities, combination radii, electronegativities, etc.