A Molecular Orbital Study of Atmospherically Important Species.

Abstract

One objective of this work was to use ab initio molecular orbital (MO) theory to determine the optimum structure of OH(-)-HNO3 and to compute its adiabatic electron affinity, bond dissociation energy and charge distribution. Thus, a study of OH(-)-HNO3 and a series of simpler molecules and ions, which contain similar types of bonds and whose structures and adiabatic electron affinities are known, was carried out to find the most economical basis set which yields reliable results. The other molecules and ions considered were OH, OH(-), NH, NH(-), NH2, NH2(-), OOH, OOH(-), NO2, NO2(-), H2O, OH(-)-H2O, HNO3, and HNO3(-). A second objective of this work was to probe the accuracy of the various basis sets in calculating energy changes for reactions involving negative ions. The results indicated that once the HNO3(-) was formed it broke down via electron detachment of dissociation into NO2- and OH around interaction energies of 0.8eV. The dissociation of HNO3(-) into OH(-) and NO2 was concluded to be a less likely loss process.

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Document Details

Document Type
Technical Report
Publication Date
Jun 01, 1983
Accession Number
ADA133656

Entities

People

  • Carol A. Deakyne

Organizations

  • College of the Holy Cross

Tags

Communities of Interest

  • Energy and Power Technologies

DTIC Thesaurus Topics

  • Accuracy
  • Agreements
  • Air Force
  • Atomic Charge
  • Chemistry
  • Dihedral Angle
  • Dipole Moments
  • Dissociation
  • Electron Density
  • Electrons
  • Equations
  • Geometry
  • Hydrogen Bonds
  • Molecular Orbital Theory
  • Molecules
  • Polarization
  • Security

Readers

  • Molecular Photonics/Laser Physics
  • Organic Chemistry
  • Quantum Chemistry

Technology Areas

  • Microelectronics
  • Space
  • Space - Hall-Effect Thruster