Quantum-Theoretical Methods and Studies Relating to Properties of Materials

Abstract

This research concerned the development of new ab initio nonempirical quantum-theoretical methods and computational techniques for studying molecular properties related to those of advanced materials. Extensive computations were performed to demonstrate the quality of the theoretically predicted results. These techniques were employed to study in detail several specific molecular species, focussing on those with unusual and potentially useful energies, structures, spectra, and related properties. Keywords: Ab initio; Quantum theory; Molecular spectra; Properties of materials; Computational chemistry.

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Document Details

Document Type
Technical Report
Publication Date
Dec 19, 1989
Accession Number
ADA217843

Entities

People

  • Cari S. Ewig

Organizations

  • Vanderbilt University

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkenes
  • Chemical Reaction Properties
  • Chemical Reactions
  • Chemical Synthesis
  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Computer Programs
  • Crystal Structure
  • Electronic Structure Theory
  • First Principles Calculations
  • Magnetic Resonance
  • Nuclear Magnetic Resonance
  • Organic Chemistry
  • Quantum Chemistry
  • Quantum Mechanics
  • Thermodynamics

Readers

  • Quantum Chemistry
  • Systems Analysis and Design

Technology Areas

  • Quantum Computing