INTERACTION OF PI ELECTRONS.

Abstract

Calculations on the ionization potentials of several series of substituted ethylenes are reported using the semi-classical theory. An alternative derivation of the theory to enable it to be extended to conjugated systems is considering using time-dependent Hartree-Fock theory. An application of spin-polarized molecular orbital theory is made to the calculation of the nuclear spin-spin couplings but these vanish to this approximation. A new variational principle is proposed which permits the use of discontinuous trial wavefunctions. This will enable the theory to be put into a more rigorous form. (Author)

Document Details

Document Type
Technical Report
Publication Date
Dec 01, 1967
Accession Number
AD0827979

Entities

People

  • G. G. Hall

Organizations

  • University of Nottingham

Tags

DTIC Thesaurus Topics

  • Alkenes
  • Chemical Compounds
  • Chemistry
  • Couplings
  • Electrons
  • Ethylenes
  • Ionization
  • Ionization Potentials
  • Molecular Orbital Theory
  • Nuclear Spins
  • Physical Properties
  • Quantum Properties
  • Variational Principles

Fields of Study

  • Physics

Readers

  • Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)
  • Quantum Chemistry
  • Quantum spin resonance or Electron Paramagnetic Resonance spectroscopy.

Technology Areas

  • Microelectronics
  • Space