The paradigm that the properties of the atoms determine the properties of the molecules that
they form is systematically presented. To this end, three types of atomic properties are …

The adsorption of probe molecules such as NH3 and C02 was studied on about 20 simple
metallic oxides by use of microcalorimetry in order to determine the numberand character of …

Publisher Summary This chapter provides a summary of the relativistic calculations on
multielectron or multicenter problems. The Dirac–Fock Hamiltonian and the main quantum …

Recently compiled data for the first electron affinity and the first ionization potential are used
to obtain values for an atomic electronegativity scale, based on the Mulliken relation. From …

Oxygen compounds of silicon constitute three fourths of the earth's crust. In practically all
rocks and minerals as well as constructing materials based on silicon, the element is present …

Electronegativity is a very useful concept but it is not a physical observable; it cannot be
determined experimentally. Most practicing chemists view it as the electron-attracting power …

Publisher Summary This chapter discusses the concepts and applications of average local
ionization energy. Ionization energy has been measured experimentally at a high level of …

A new ansatz for computing the absolute radii (r) of the atoms based upon the conjoint
action of two periodic properties namely, ionization energy (I) and effective nuclear charge …

A review of the various methods used for calculating atomic and group electronegativity is
given. It is seen that the work falls naturally into two phases or periods. In the first period the …

By calculating the energies of neutral and different ionic forms (M2+, M+, M, M-, and M2-) of
32 elements (using B3LYP/6-311++ G** level of theory) and taking energy (E) to be a Morse …