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Chemical Bonding Analysis (chemical + bonding_analysis)

Distribution by Scientific Domains
Chemistry75%

Selected Abstracts

ChemInform Abstract: Chemical Bonding Analysis and Properties of La7Os4C9 , A New Structure Type Containing C- and C2 -Units as Os-Coordinating Ligands.

CHEMINFORM, Issue 9 2009
Enkhtsetseg Dashjav
Abstract ChemInform is a weekly Abstracting Service, delivering concise information at a glance that was extracted from about 200 leading journals. To access a ChemInform Abstract of an article which was published elsewhere, please select a "Full Text" option. The original article is trackable via the "References" option. [source]

Transition Metal Borides: Superhard versus Ultra-incompressible,

ADVANCED MATERIALS, Issue 19 2008
Qinfen Gu
Borides of several heavy transition metals have been synthesized by arc melting at ambient pressure. The materials are characterized by either low compressibility or high hardness, some of them showing a good compromise between both properties. The structure,property relationship is revealed based on their crystal structures and a chemical bonding analysis by means of the electron localization function. [source]

Ab initio calculations and analysis of chemical bonding in SrTiO3 and SrZrO3 cubic crystals

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 10 2006
R. A. Evarestov
Abstract The possibility of the different first-principles methods to describe the chemical bonding in SrTiO3 and SrZrO3 cubic crystals is investigated. The local properties of the electronic structure (atomic charges, bond orders, atomic delocalization indexes, and polarization fractions) were calculated with different methods: traditional Mulliken population analysis in LCAO calculations, two projection techniques in plane-wave (PW) calculations, population analysis based on Wannier-type atomic orbitals, and chemical bonding analysis based on the localized Wannier functions for occupied (valence band) LCAO states. All the techniques considered except the traditional Mulliken analysis demonstrate that the ionicity of chemical bonding in SrZrO3 is larger than in SrTiO3, in agreement with the Zr and Ti electronegativities relation and the relative bandgaps observed. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [source]

Local characteristics of the electronic structure of MgO: LCAO and plane-wave calculations

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Issue 2 2005
R. A. Evarestov
Abstract Linear combinations of atomic orbitals and plane-wave calculations of the electronic structure of the ionic crystal MgO were performed. Local characteristics of the electronic structure of this crystal are obtained using the traditional approaches and the method based on Wannier-type atomic orbitals (WTAOs). It is demonstrated that the results of the conventional methods for chemical bonding analysis in MgO are contradictory and unreasonable. On the contrary, the results of the WTAO method for both types of the basis correctly exhibit the ionic nature of chemical bonding in this crystal. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 [source]