A Model for Electron Nuclear Dynamics of a Monatomic Chain

Abstract

The Electron Nuclear Dynamics (END) approach is developed for a linear chain in a parametrized model inspired by the PPP (Pariser-Parr-Pople) model. Particular attention is given to the model parameters, and the choice of basis functions in this time-dependent theory. The resulting equations of motion include electronic-vibrational couplings. Explicit analysis Of the simplest model leads to coupling between the highest frequency longitudinal vibrational mode and the electrons.

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Document Details

Document Type
Technical Report
Publication Date
May 16, 1994
Accession Number
ADA279652

Entities

People

  • Erik Deumens
  • Jean-louis Calais
  • Yngve Öhrn

Organizations

  • University of Florida

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Atomic Orbitals
  • Atoms
  • Band Theory Of Solids
  • Computer Programs
  • Crystal Structure
  • Differential Equations
  • Dynamics
  • Electron Density
  • Electron Gas
  • Electrons
  • Energy Bands
  • Equations
  • Equations Of Motion
  • Fermi Levels
  • First Principles Calculations
  • Frequency
  • Physics

Fields of Study

  • Physics

Readers

  • Computational Modeling and Simulation
  • Molecular Photonics/Laser Physics
  • Quantum Chemistry

Technology Areas

  • Microelectronics