Journal ArticleDOI
All‐electrons band structure of Polyene
Jean-Marie André,Georges Leroy +1 more
TLDR
In this article, an all-electron SCF-LCGO-CO computation for the ground state wave function of an infinite polyenic chain is presented, which demonstrates that ab initio calculations on the electronic structure of polymers become actually feasible.Abstract:
In this work, we report an all-electron SCF–LCGO–CO computation for the ground state wave-function of an infinite polyenic chain. This work demonstrates that ab initio calculations on the electronic structure of polymers become actually feasible. Our results are compared with previously obtained semi-empirical ones.read more
Citations
More filters
Journal ArticleDOI
A nonempirical effective Hamiltonian technique for polymers: Application to polyacetylene and polydiacetylene
TL;DR: In this paper, the ab initio effective Hamiltonian technique is extended to polymer calculations and applied to various conformations of polyacetylene (alltrans, cis-transoid, and trans-cisoid) and polydiacetylene (acetylenic and butatrienic backbones).
Book ChapterDOI
Recent Developments in Energy-Loss Spectroscopy
TL;DR: Inelastic electron scattering or electron energy-loss spectroscopy (EELS) in transmission has been the classical method for investigating the collective excitations of electrons, that is, plasmons.
Journal ArticleDOI
Unrestricted Hartree–Fock theory and its applications to molecules and chemical reactions
Journal ArticleDOI
Electronic structure of polyethylene: Theory and ESCA measurements
Joseph Delhalle,Jean-Marie André,S. Delhalle,Jean-Jacques Pireaux,Roland Caudano,Jacques J. Verbist +5 more
TL;DR: Theoretical and experimental results for the band structure of polyethylene are presented in this paper, where an energy gap of 7.5 ± 0.5 eV and a C1s line at 284.6 eV are deduced.
Book ChapterDOI
Electronic Structure of Polymers
TL;DR: In this article, the development of microscopic models of the electronic structure of polymers in general and of conjugated organic polymers, in particular, is discussed and the results of the application of these and semi-empirical techniques to the carbon atomic chain to (CH) x and a series of related polymers.
References
More filters
Journal ArticleDOI
A Quantum‐Mechanical Theory of Light Absorption of Organic Dyes and Similar Compounds
TL;DR: In this paper, it was shown that the position of the absorption maxima of symmetrical polymethines and related compounds (symmetrical cyanine and oxanole dyes; Michler's hydrol blue and derivatives; malachite green and other triphenyl methane dyes, etc.) can be calculated by adopting a model of the dye molecule which is analogous to the free-electron gas model used in particular by Sommerfeld to describe the condition of metals.
Journal ArticleDOI
Self‐Consistent Field Theory for the Electronic Structure of Polymers
TL;DR: A general SCF–SCAO theory for computations of the electronic structure in polymeric species is presented and a computer program, polymol, has been programmed and a short description is included at the end of this paper.
Journal ArticleDOI
Ground States of Conjugated Molecules. III. Classical Polyenes1
Journal ArticleDOI
A Semi-empirical Theory of the Conjugated Systems : I. General Formulation
TL;DR: In this article, a semi-empirical theory of conjugated double bond systems, including those with non closed-shell structures and heteroatoms, is developed, which is similar with that of Pariser and Parr and that of Pople and others.
Journal ArticleDOI
Self‐Consistent Theory of Bond Alternation in Polyenes: Normal State, Charge‐Density Waves, and Spin‐Density Waves
Robert A. Harris,L. M. Falicov +1 more
TL;DR: In this article, the unrestricted Hartree-Fock theory is used to investigate bond alternation in C4N+2H4N +2 cyclic polyenes, and the possible ground states are examined as functions of the parameters in the Pariser-Parr-Pople model Hamiltonian.
Related Papers (5)
Self-Consistent-Field Tight-Binding Treatment of Polymers. I. Infinite Three-Dimensional Case
G. del Re,Janos Ladik,G. Biczó +2 more