Development & Practical Application of the Theory of Materials.

Abstract

This report summarizes research under this Grant to develop new theoretical and computational methods for studying the properties of materials. In particular, it describes the use of ab initio methods to predict (a) chemical bonding in systems composed of heavy elements, (b) relativistic effects in molecules, and (c) relativistic calculation of core-electron (x-ray) ionization spectra and related effects. (Author)

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Document Details

Document Type
Technical Report
Publication Date
Apr 01, 1981
Accession Number
ADA099163

Entities

People

  • John R. Van Wazer

Organizations

  • Vanderbilt University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Air Force
  • Atoms
  • Chemical Elements
  • Chemical Reactions
  • Chemistry
  • Computational Science
  • Electrons
  • Equations
  • Exchange Reactions
  • First Principles Calculations
  • Ionization
  • Quantum Properties
  • Scientific Research
  • Spectroscopy
  • Spin-Orbit Interaction
  • Three Dimensional

Fields of Study

  • Physics

Readers

  • Business Analytics
  • Pulsed Power and Plasma Physics.
  • Quantum Chemistry

Technology Areas

  • Microelectronics