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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TL;DR: An extensive photoelectron spectroscopic study on the CuOx- (x = 0−6) species is presented in this article, where the photo-electron spectrum of these species are obtained at four detachment photon energies: 2.33, 3.49, 4.66, and 6.42 eV.
Abstract: An extensive photoelectron spectroscopic study on the CuOx- (x = 0−6) species is presented. The photoelectron spectra of these species are obtained at four detachment photon energies: 2.33, 3.49, 4.66, and 6.42 eV. The spectra of the copper atom are included to show the dependence of the detachment cross sections on the photon energies. An intense two-electron transition to the 2P excited state of Cu is also observed in the 6.42 eV spectrum of Cu-. For CuO-, we observe an excited state of the anion, as well as photodetachment transitions to charge transfer excited states of CuO (Cu2+O2-). Six transitions are observed for CuO2- at 6.42 eV, revealing all six valence molecular orbitals of the linear OCuO molecule. CuO3- is observed to undergo photodissociation at 3.49 eV to give an internally hot CuO- plus O2. It is shown to have an OCuO2 type of structure, and its electronic structure can be viewed to be due to that of CuO perturbed by an O2. For CuO4-, two isomers are observed. One of them undergoes photo...
119 citations
TL;DR: Exposing the (111) surface of the topological insulator Bi(2)Se(3) to carbon monoxide results in strong shifts of the features observed in angle-resolved photoemission, and it is concluded that this aging is most likely due to the adsorption of rest gas molecules.
Abstract: Exposing the (111) surface of the topological insulator ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$ to carbon monoxide results in strong shifts of the features observed in angle-resolved photoemission. The behavior is very similar to an often reported ``aging'' effect of the surface, and it is concluded that this aging is most likely due to the adsorption of rest gas molecules. The spectral changes are also similar to those recently reported in connection with the adsorption of the magnetic adatom Fe. All spectral changes can be explained by a simultaneous confinement of the conduction band and valence band states. This is possible only because of the unusual bulk electronic structure of ${\mathrm{Bi}}_{2}{\mathrm{Se}}_{3}$. The valence band quantization leads to spectral features which resemble those of a band gap opening at the Dirac point.
119 citations
TL;DR: The geometries, metal-ligand bond dissociation energies, and heats of formation of twenty sandwich and half-sandwich complexes of the main-group elements of Groups 1, 2, 13, and 14, and Zn have been calculated with quantum chemical methods.
Abstract: The geometries, metal-ligand bond dissociation energies, and heats of formation of twenty sandwich and half-sandwich complexes of the main-group elements of Groups 1, 2, 13, and 14, and Zn have been calculated with quantum chemical methods. The geometries of the [E(Cp)] and [E(Cp)2] complexes were optimized using density functional theory at the BP86 level with valence basis sets, which have DZP and TZP quality. Improved energy values have been obtained by using coupled-cluster theory at the CCSD(T) level. The nature of the metal-ligand bonding has been analyzed with an energy-partitioning method. The results give quantitative information about the strength of the covalent and electrostatic interactions between En+ and (Cp-)n (n = 1, 2). The contributions of the orbitals with different symmetry to the covalent bonding are also given.
119 citations
TL;DR: In this article, core binding energies of a number of nitrogen bases and their adducts with BF3 are reported, and interpreted using both ab initio and semi-empirical molecular orbital calculations.
Abstract: Core binding energies of a number of nitrogen bases and their adducts with BF3 are reported, and interpreted using both ab initio and semi-empirical molecular orbital calculations. The binding energies are found to reflect the change in molecular charge distribution which occurs on formation of the B—N σ bond. The correlation of the valence molecular orbitals of the complexes with those of the bases and BF3 is discussed.
119 citations