Theoretical Studies of the Atmospheric Triatomic Molecules H2O, N2O NO2, CO2, O3, and Their Ions.

Abstract

A variety of quantum chemistry computational techniques have been applied in a study of the atmospheric triatomic molecules. Results are given for excited state characterization and method calibration. Linear geometry to bent geometry correlation diagrams have been determined. (Author)

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 1977
Accession Number
ADA043124

Entities

People

  • Arnold C. Wahl
  • Bruce J. Rosenberg
  • Darrel G. Hopper
  • Patrick J. Fortune
  • Walter B. England

Organizations

  • Argonne National Laboratory

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Chemical Reactions
  • Chemistry
  • Computational Chemistry
  • Computational Science
  • Electronic States
  • Electrons
  • Energy Bands
  • Energy Levels
  • Geometry
  • Ground State
  • Ionization
  • Ions
  • New York
  • Potential Energy
  • Quantum Numbers
  • Spectra
  • Spectroscopy

Readers

  • Computational Fluid Dynamics (CFD)
  • Oceanography.
  • Plasma Physics / Magnetohydrodynamics

Technology Areas

  • Quantum Computing