Accession Number : ADA133656

Title :   A Molecular Orbital Study of Atmospherically Important Species.

Descriptive Note : Final rept. 15 Jun 82-14 Jun 83,

Corporate Author : COLLEGE OF THE HOLY CROSS WORCESTER MA DEPT OF CHEMISTRY

Personal Author(s) : Deakyne,Carol A

PDF Url : ADA133656

Report Date : Jun 1983

Pagination or Media Count : 39

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.

Descriptors :   *Molecular orbitals, *Molecules, *Ions, *Atmospheric chemistry, Hydroxyl radicals, Nitric acid, Molecular structure, Chemical bonds, Chemical dissociation, Energy, Electron transfer, Adiabatic conditions, Reaction kinetics, Polarization, Diffusion, Functions, Thermodynamic properties, Dipole moments, Hydrogen, Nitrogen, Nitrogen oxides

Subject Categories : Atmospheric Physics
      Atomic and Molecular Physics and Spectroscopy

Distribution Statement : APPROVED FOR PUBLIC RELEASE