Development of Practical MO Techniques for Prediction of the Properties and Behavior of Materials.

Abstract

A new semiempirical method (MNDO), based on NDDO, has proved superior to MINDO/3 in nearly all respects. Parameters are available for H, Be, B, C, N, O, F, and (without 3d AOs) Si, P, S, and C1. MINDO/3 and MNDO give good estimates of molecular vibration frequencies and isotopic shifts, and hence of entropies, specific heats, entropies of activation, and kinetic isotope effects. MNDO calculations were carried out for a number of normal and mesoionic oxazoles and imidazoles and for pentadienyl ions and their methyl derivatives. (Author)

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Document Details

Document Type
Technical Report
Publication Date
Oct 31, 1978
Accession Number
ADA067068

Entities

People

  • Michael J. S. Dewar

Organizations

  • University of Texas at Austin

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Alkenes
  • Band Structures
  • Chemical Reaction Properties
  • Chemical Synthesis
  • Chemistry
  • Cyclic Hydrocarbons
  • Energy Bands
  • First Principles Calculations
  • Frequency
  • Ground State
  • Ionization
  • Molecular Orbital Theory
  • Molecules
  • Optical Properties
  • Organic Chemistry
  • Oxygen

Fields of Study

  • Chemistry

Readers

  • Quantum Chemistry