The effect of ionic lattices on the electronic structures of polyatomic ions. I. The triiodide ion

1966 ◽  
Vol 19 (9) ◽  
pp. 1567 ◽  
Author(s):  
RD Brown ◽  
EK Nunn
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Electron Energy ◽  
Electronic Structures ◽  
Valence Electron ◽  
Bond Orders ◽  
Bond Lengths ◽  
Molecular Orbital Study ◽  
Crystalline Environment ◽  
Asymmetric Stretch

A VESCF molecular-orbital study of the electronic structure of the triiodide anion in its crystalline environment in caesium triiodide and in tetraphenylarsonium triiodide reveals the effect of the lattices upon the electronic structures. The calculated total valence-electron energy as a function of the position of the central iodine nucleus provides an understanding of the observed geometries of the anion in the two crystals. The energy plot also implies that the asymmetric stretch of the triiodide is strongly anharmonic in the crystal. A satisfactory correlation exists between observed iodine : iodine bond lengths and computed bond orders.

The electronic structure of N2O4. I. σ-Electron delocalization study

1965 ◽  
Vol 18 (8) ◽  
pp. 1115 ◽  
Author(s):  
RD Brown ◽  
RD Harcourt
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Bond Order ◽  
The Other ◽  
Electron Delocalization ◽  
Special Consideration ◽  
Bond Orders ◽  
Bond Properties ◽  
Classical Structure ◽  
Molecular Orbital Study

A detailed molecular orbital study of the σ- and π-electrons of N2O4 is described. Special consideration is given to possible types of oxygen σ-electron delocalization into antibonding NK and KO orbitals which are vacant in the classical structure. Of these, only depopulation of oxygen 2pπ-orbitals into the antibonding NN σ-orbital seems to be of overall importance for interpreting the NN and NO bond properties. The other oxygen a-electron delocalizations are small, and their contributions to the NO bond orders (although sometimes significant), appear largely to cancel. The possibility that our VESCF procedure may yield an overestimate in the magnitude of the calculated NN σ-bond-order is discussed. A distinction is made between the nature of molecular orbitals arising from combination of π-orbitals on oxygen with the antibonding NN and the antibonding NO orbitals respectively.

Valence electron energy loss study of Fe-doped SrTiO3 and a Σ13 boundary: electronic structure and dispersion forces

2001 ◽  
Vol 86 (3-4) ◽  
pp. 303-318 ◽  
Author(s):  
K van Benthem ◽  
R.H French ◽  
W Sigle ◽  
C Elsässer ◽  
M Rühle
Keyword(s):  
Electronic Structure ◽  
Energy Loss ◽  
Electron Energy ◽  
Valence Electron ◽  
Dispersion Forces ◽  
Electron Energy Loss

The electronic structure of the tetrasulphur tetranitride dication, S4N42+: an abinitio molecular orbital study

1982 ◽  
Vol 60 (17) ◽  
pp. 2281-2285 ◽  
Author(s):  
Milan Trsic ◽  
William G. Laidlaw ◽  
Richard T. Oakley
Keyword(s):  
Electronic Structure ◽  
Molecular Orbital ◽  
Bond Order ◽  
Electron System ◽  
Molecular Orbital Calculations ◽  
Hartree Fock ◽  
Molecular Orbital Study ◽  
Orbital Study ◽  
Uv Visible

Abinitio Hartree–Fock–Slater molecular orbital calculations on the planar tetrasulphur tetranitride dication S4N42+ reveal that it can be described as a fully delocalised 10 π-electron system. Overlap populations for the NS bonds suggest a bond order substantially stronger than in neutral S4N4. The strong uv/visible absorptions observed for S4N42+ at 346 and 262 nm are assigned to nπS → π* and nπN → π* excitations. The Hartree–Fock–Slater π-molecular orbital manifold is discussed in relation to simple HMO concepts.

Insights into the Electronic Structure of Ceramics through Quantitative Analysis of Valence Electron Energy-loss Spectroscopy

2000 ◽  
Vol 6 (4) ◽  
pp. 297-306 ◽  
Author(s):  
Harald Müllejans ◽  
Roger H. French
Keyword(s):  
Electronic Structure ◽  
Quantitative Analysis ◽  
Energy Loss ◽  
Electron Energy ◽  
Valence Electron ◽  
Interband Transition ◽  
Ceramic Materials ◽  
Scanning Transmission Electron Microscope ◽  
Transition Strength ◽  
Electron Energy Loss

AbstractValence electron energy-loss (VEEL) spectroscopy was performed on six ceramic materials in a dedicated scanning transmission electron microscope (STEM). Quantitative analysis of these data is described yielding access to the complex optical properties and the electronic structure of the materials. Comparisons are made on the basis of the interband transition strength describing transitions between occupied states in the valence band and empty states in the conduction band. This proves that the quantitative analysis of VEEL data is a competitive and complementary method to be considered when investigating the electronic structure of materials. Possibilities for improvement and extension of the analysis are discussed extensively.

Sign in / Sign up

Export Citation Format

Share Document