Theoretical Research Investigation upon Reaction Rates to the Nitric Oxide (Positive) Ion.
Abstract
Theoretical investigations of the electronic structure and radiative transition probabilities of atmospheric species and of kinetic reaction rates for electron-ion ion-atom, and ion-molecule reactions are in progress. These investigations are being carried out using quantum mechanical methods and digital computer codes which represent state-of-the-art numerical techniques. The electronic structure and static molecular properties are being studied using ab initio configuration-interaction wavefunctions which have sufficient flexibility to properly connect with the ground and excited asymptotic atomic and ionic limits. The charge transfer cross-sections are computed using a semi-classical close-coupling code which has been developed in this Center. Modified Numerov integration techniques are employed to evaluate the matrix elements for the dissociative-recombination cross-sections. The branching into the reaction product channels can also be calculated using a full quantum multichannel close-coupling code. Our preliminary studies indicate that the spin-recoupling that occurs in going from reactants to products is not adequately represented with SCF or MC-SCF frameworks. Detailed calculations are required to estimate the spin-correlation errors and such studies are proposed as a logical extension of our present research efforts.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 31, 1980
- Accession Number
- ADA104303
Entities
People
- H. Harvey Michels
Organizations
- United Technologies Corporation