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 ...
Core molecular orbital contribution to N 2 O isomerization as studied using theoretical electron momentum spectroscopy. Wang, Feng,Larkins, Frank P.,Brunger, Michael J.,Michalewicz, Marek T.,Winkler, Dave A. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy . 2001...
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 ...
The description of the simple molecular orbital theory is grossly condensed and its useful applications have been almost completely neglected. The molecule considered is planar, or at least the part of the molecular skeleton in which we are interested is in a plane. A π electron is an electron...
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 ...
Extension of Density Functional Theory to Nuclear Orbital plus Molecular Orbital Theory: Self-Consistent Field Calculations with the Colle–Salvetti Electr... Non Born-Oppenheimer self-consistent field calculations including not only electron-electron (e-e) exchange correlation but also electron-nucleus (...
The assignment is also consistent with the gradual increase of the χmT value in high temperature domain, which is caused by the gradual increase in the population of Fe2+HS with unquenched orbital angular momentum, thus with an expected χmT large than that of strongly AF coupled C[Fe3+HS...
Space charge fields between electron charge carriers stay in the bright regions, and hole charge carriers are formed in the dark regions to induce changes in refractive indices via the Pockels effect. Resultant changes in refractive indices are periodically formed. A schematic diagram of the PR ...