We present electron ionization cross sections for the CN molecule. A configuration-average distorted-wave method is used to compute the electron ionization cross sections based on earlier molecular structure tabulations. Electron ionization cross sections are calculated for the outer 4 subshells of...
Chemists explaining a molecule’s stability and reactivity often refer to the concepts of delocalization, resonance, and aromaticity. Resonance is commonly discussed within valence bond theory as the stabilizing effect of mixing different Lewis structures. Yet, most computational chemists work with delocal...
Chapter 5: Electron Configuration, Lewis Dot Structure, and Molecular Shape Electron configuration. The outermost electrons surrounding an atom (the valence electrons) are responsible for the number and type of bonds that a given atom can form with other ...
A simple electron shell diagram of lithium In atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. [1] For example, the electron ...
The theoretical work involved calculating the adsorption energy and molecular configuration of the cobaltocenium acceptors at the GaAs surface using high level density functional theory (B3LYP and variations thereof) as well as semiempirical methods. The QCM experiments showed that both Co(Cp)2+ and ...
Electron correlation and the nature of the sextuple bond in the dimolybdenum molecule 喜欢 0 阅读量: 33 作者:PM Atha,IH Hillier,MF Guest 摘要: The potential energy curve for the 1Σ g + state of Mo 2 has been generated by a variety of configuration interaction treatments. The inadequacy ...
Free radical scavenging capacity is primarily attributed to the high reactivities of hydroxyl substituents that participate in theredox reactioncited above [30]. The B-ring hydroxyl configuration is the most significant determinant ofROSandRNSscavenging, whereas substitution of the rings A and C has lit...
As a majority-carrier device, the configuration of Schottky diodes can collect either hot electrons or hot holes, but not both. In our case, the energy band alignment of Pt and n-Si only allows for efficient ejection of hot electrons into the conduction band of the semiconductor, but leaves...
The valence electron shells of sulfur are of 3s23p4 configuration. The trends found in the physical and chemical properties of the group 16 elements (O, S, Se, Te) and their compounds justify the notion that these elements constitute a family. Theoretically calculated values of a number of ...
We supply two workflows for macromolecular localization with TomoTwin, a reference-based workflow in which a single molecule is picked for each protein of interest and used as a target, and a de novo clustering workflow where macromolecular structures of interest are identified on a 2D manifold. ...