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References in periodicals archive ?
This can be attributed to the adsorption of the gas molecules that leads to the formation of a novel state near the Fermi level [21], and as a consequence, the conductivity of our introduced anatase Ti[O.sub.2] would be enhanced, which is in agreement with the conclusion induced by the frontier molecular orbital theory.
due to the energetic spectra symmetry of Figure 1 relaying on the bonding versus antibonding displacements of orbitals, specific to molecular orbital theory. Therefore, with the premise that molecular orbital theory itself is correct, or at least a reliable quantum undulatory modeling of multielectronic systems moving in a nuclei potential, the above IP-EA differences in terms of Koopmans' in silico LUMO-HOMO energetic gaps hold also for superior orders.
The transition metal atom and its ligands are a single structure whose properties are governed by a single psi function that may be approximated by molecular orbital theory. The permanence or lack of permanence of the complex may be determined by the thermodynamics of their interaction, as pointed out by Yatsimirskii and Kozachkova (2005).
These conclusions are readily predicted by molecular orbital theory (Smith, 1974).
Had Kekule known in his time about quantum theory's concept of molecular orbitals introduced in the late 1920s, he would have melted his two structures into what is now called a "resonance hybrid." Molecular orbital theory, which accounts for chemical bonding by describing where electrons are likely to be found around a molecule, is presented in today's general chemistry courses as a modern refinement of Kekule's valence bond theory, which describes how electrons localized around atoms interact to form bonds.
It focuses narrowly on the basics of group theory and its applications to analyzing vibrational spectra and molecular orbital theory. Group theory really can only be mastered by solving problems, he says, and intersperses self-assessment questions at key stages and adds exercises to the end of most chapters.
Among their topics are unifying absolute and chemical electro-negativity and hardness density functioning formulations through the chemical action concept, multi-component molecular orbital theory, a unifying approach to chirality.
He describes chemical structures, symmetry, polymorphism and phase transitions, chemical bonding and lattice energy, the effective size of atoms, ionic compounds, molecular structure, molecular orbital theory and chemical bonding in solids, the element structures of the nonmetals, diamond-like structures, polyanionic and polycationic compounds, Zintl phases, packing of spheres in relation to metal structures, the sphere-packing principle for compounds, linked polyhedra, packing of spheres with occupied interstices, symmetry as the organizing principle for crystal structures, the physical properties of solids, and, gently, pitfalls and linguistic aberrations.
The sixth edition adds material on molecular orbital theory, biochemistry, and environmental chemistry.
of Paris-Sud) keeps the fact that organometallic chemistry is by definition interdisciplinary, especially in terms of its relationship to theoretical chemistry as he starts with the most elementary ideas of molecular orbital theory and leads the reader toward an understanding of the electronic structure, the molecular geometry, and, in some cases, the reactivity of transition metal complexes.
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