Topic
Valence (chemistry)
About: Valence (chemistry) is a research topic. Over the lifetime, 24937 publications have been published within this topic receiving 645252 citations. The topic is also known as: valency.
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599 citations
TL;DR: An exceptionally simple algebraic construction allows for defining atomic core and valence orbitals, polarized by the molecular environment, which can exactly represent self-consistent field wave functions, providing an unbiased and direct connection between quantum chemistry and empirical chemical concepts.
Abstract: Modern quantum chemistry can make quantitative predictions on an immense array of chemical systems. However, the interpretation of those predictions is often complicated by the complex wave function expansions used. Here we show that an exceptionally simple algebraic construction allows for defining atomic core and valence orbitals, polarized by the molecular environment, which can exactly represent self-consistent field wave functions. This construction provides an unbiased and direct connection between quantum chemistry and empirical chemical concepts, and can be used, for example, to calculate the nature of bonding in molecules, in chemical terms, from first principles. In particular, we find consistency with electronegativities (χ), C 1s core-level shifts, resonance substituent parameters (σR), Lewis structures, and oxidation states of transition-metal complexes.
598 citations
TL;DR: In this article, piezoelectroreflectance in Ge, Si and GaAs was studied for uniaxial stress effects on electronic energy bands in three different energy bands.
Abstract: Piezoelectroreflectance in Ge, Si and GaAs studied for uniaxial stress effects on electronic energy bands
594 citations
594 citations
TL;DR: In this paper, a phenomenological core polarization potential (CPP) was proposed to account for intershell correlation effects in all-electron SCF and valence CI calculations, and a detailed analysis of core polarization effects on ionization energies, electron affinities, oscillator strengths, polarizabilities, van der Waals coefficients, the valence electron density, and spin densities.
Abstract: In the present approach the high reliability of ab initio techniques is combined with the easily amenable phenomenological core polarization concept for an efficient treatment of intershell correlation effects in all‐electron SCF and valence CI calculations. By use of only a single adjustable atomic parameter, which is related to the radius of the core and determines the cutoff at short range, our effective core polarization potential (CPP) accounts quantitatively for dynamical intershell correlation as well as exclusion effects on the correlation energy of the core. The applications refer to alkali and alkaline earth atoms (Li to K and Be to Ca) and a detailed analysis is performed for core polarization effects on ionization energies, electron affinities, oscillator strengths, polarizabilities, van der Waals coefficients, the valence electron density, and spin densities. Very accurate results are obtained for well‐known energetic properties and spin densities at the nucleus. With respect to the other app...
581 citations