Valence Electronic Structure of π-Conjugated Materials:  Simulation of the Ultraviolet Photoelectron Spectra with Semiempirical Hartree−Fock Approaches

1999 ◽  
Vol 11 (9) ◽  
pp. 2436-2443 ◽  
Author(s):  
J. Cornil ◽  
S. Vanderdonckt ◽  
R. Lazzaroni ◽  
D. A. dos Santos ◽  
G. Thys ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Photoelectron Spectra ◽  
Conjugated Materials ◽  
Hartree Fock ◽  
Materials Simulation ◽  
Valence Electronic Structure

scholarly journals A systematic study of the valence electronic structure of cyclo(Gly-Phe), cyclo(Trp-Tyr) and cyclo(Trp-Trp) dipeptides in gas phase

2021 ◽  
Author(s):  
Elena Molteni ◽  
Giuseppe Mattioli ◽  
Paola Alippi ◽  
Lorenzo Avaldi ◽  
Paola Bolognesi ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Gas Phase ◽  
Systematic Study ◽  
Energy Levels ◽  
Electronic Energy ◽  
Photoelectron Spectra ◽  
Electronic Energy Levels ◽  
Valence Electronic Structure

The electronic energy levels of cyclo(Glycine-Phenylalanine), cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) cyclic Glycine-Phenylalanine, Tryptophan-Tyrosine and Tryptophan-Tryptophan dipeptides are investigated with a joint experimental and theoretical ap- proach. Experimentally, valence photoelectron spectra in...

Atomic and Electronic Structure of the Corundum (0001) Surface

1996 ◽  
Vol 453 ◽  
Author(s):  
V. E. Puchin ◽  
E. A. Kotomin ◽  
A. L. Shluger
Keyword(s):  
Electronic Structure ◽  
Ab Initio ◽  
Basal Plane ◽  
Strong Dependence ◽  
Photoelectron Spectra ◽  
Slab Model ◽  
Hartree Fock ◽  
Electron Spectra ◽  
Densities Of States ◽  
Atomic And Electronic Structure

AbstractThe electronic structure and geometry of the Al terminated corundum (0001) surface were studied using a slab model within the ab-initio Hartree-Fock technique. The distance between the top Al plane and the next O basal plane is found to be considerably reduced on relaxation (by 0.57 Å, i.e. by 68% of the corresponding interlayer distance in the bulk). An interpretation of experimental photoelectron spectra (UPS Hel) and metastable impact electron spectra (MIES) is given. Calculated projected densities of states exhibit a strong dependence on the relaxation of surface atoms.

Ab Initio Study of Electronic Structure of RDX Molecular Crystal

1992 ◽  
Vol 296 ◽  
Author(s):  
Guang Gao ◽  
Ravindra Pandey ◽  
A. Barry Kunz
Keyword(s):  
Electronic Structure ◽  
Hot Spots ◽  
Molecular Crystal ◽  
Perfect Crystal ◽  
Local Region ◽  
Molecular Cluster ◽  
Ab Initio Study ◽  
Hartree Fock ◽  
Cyclotrimethylene Trinitramine ◽  
Defective Crystal

AbstractAn embedded molecular cluster model is used to study the electronic structure of cyclotrimethylene trinitramine(RDX) molecular crystal. In this model, a molecular cluster describing a local region of the crystal is treated in the Hartree-Fock approximation. The embedding lattice is represented by multipoles that are determined quantum-mechanically. Cluster-lattice orthogonality is achieved by transforming canonical orbitals to orbitals which are localized on individual molecular sites by means of a self-consistent localization potential. Results for the free molecule and the perfect crystal demonstrate the domination of three N-NO2 groups on intermolecular properties. For the defective crystal, results show a significant distortion in the electronic structure caused by local deformations in the lattice that may account for the formation of hot spots.

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