tunnelling spectroscopy has been developed that enables mapping of the transmission spectrum beyond the highest occupied molecular orbital (HOMO)–lowest unoccupied molecular orbital (LUMO) gap at room temperature and can be used to explore the energy-dependent charge transport through single-molecule ...
Disentangling the multiorbital contributions of excitons by photoemission exciton tomography Understanding excitonic optical excitations is integral to improving optoelectronic and photovoltaic semiconductor devices. Here, Bennecke et al. use photoemission exciton tomography to unravel the multiorbital electron and...
Molecular orbital constrained gas electron diffraction study of N-acetyl N′-methyl alanine amide Journal of Molecular Structure: THEOCHEMChiu NS, Ewbank JD, Askari M, Schafer L (1979) Molecular orbital constrained gas electron diffraction studies: part I. Inter- nal rotation in 3-chlorobenzaldehyde...
Valence-electron-only molecular orbital calculations of the energies of impurities in metals 来自 国家科技图书文献中心 喜欢 0 阅读量: 20 作者:TP Martin,GG Balint-Kuirt,AH Harker 摘要: A new method for performing self-consistent calculations of the electronic structure of metal clusters is ...
N. Lewis' seminal paper of 1916 that introduced the concept of the electron-pair bond. The potential energy curves for the two lowest electronic states of the hydrogen molecule ion (H2) are described. The molecular orbital (MO) concept is introduced and a set of approximate molecular orbitals...
NO 3 - hybridization or the N sp 2 hybridization or each O sp 2 Tere are three sigma bonds due to sp 2 -sp 2 overlap. One delocalized pi system due to the overlap o a p orbital on nitrogen with a p orbital on each o the three oxygens. electron group geometry around the N ...
Selected valence electron split-shell molecular orbital calculations have been performed on the diatomic interhalogen molecules in order to obtain their binding energies, equilibrium internuclear distances, vibrational force constants, dipole moments and nuclear quadrupole coupling constants. The results are ...
Correlation of Hammett's σ￢alues with Electron Densities Calculated by Molecular Orbital Theory It is shown that Hammett's σ﹙alues can be correlated with electron densities calculated by the MO LCAO method. Since Coulomb and exchange integrals for a... H. H. Jaffé - 《Journal of ...
This competition can be observed for all projectile charge states. From the correlation diagram, it is clearly evident that the coupling process requires a Zn 2p vacancy (3dπorbital) and a Xe 2p electron (3dσorbital), whereas the 2p electron (4fπorbital) and the 2p vacancy (...
orbital sigmasbondingmolecularorbital MolecularOrbitals Orbitalwavefunctions canadd&subtracttogive newwavefunctionsand corresponding molecularorbitals(mo). Atomsbond togetherwhen thewavefunctions constructivelyoverlap. SIGMABOND(s) Abondbetweentwoatomsinwhichtheelectron ...