Development of Practical MO Techniques for Prediction of the properties and Behaviour of Materials

Abstract

Notable advances in computational procedures include development of AM1 parameters for phosphorus and sulfur, analytical derivatives for treatments including CI, a new and effective procedure for locating transition states, AM1 parameters for boron and silicon. Work has begun on two new semiempirical treatments. There has been a revision of current ideas concerning the mechanisms of pericyclic reactions and an extensive survey of elimination reactions. A novel mechanism for superconductivity has been suggested. Phosphorus parameters, Sulfur parameters, Superconductivity, Boron, Silicon.

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Document Details

Document Type
Technical Report
Publication Date
Jan 26, 1989
Accession Number
ADA206831

Entities

People

  • Michael J. Dewar

Organizations

  • University of Texas at Austin

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkenes
  • Biochemistry
  • Chemical Synthesis
  • Chemistry
  • Classification
  • Computers
  • Cyclic Hydrocarbons
  • Elements
  • Elimination
  • Elimination Reactions
  • Ethylenes
  • Fatty Acids
  • First Principles Calculations
  • Geometry
  • Organic Chemistry
  • Physical Chemistry
  • Superconductivity

Readers

  • Quantum Chemistry
  • Systems Analysis and Design