Theoretical Determination of Electronic Transition Probabilities for Diatomic Molecules.
Abstract
Calculations were performed for band-to-band molecular transition probabilities using methods of quantum mechanics. Electronic wavefunctions were constructed for selected states of N2, O2, and NO, and expectation values of the electronic energy, electric dipole transition probabilities, and f-numbers were calculated. Data are presented for the first positive system of N2, the Schumann-Runge system of O2 and the beta system of NO. Comparison with experimental data indicates accuracies of + or - 10% for N2 IPS and + or - 25% for NO Beta. The calculated f-numbers for O2 S-R are approximately a factor of 10 lower than most of the experimental data of this system. The electronic wavefunctions for N2 were also analyzed to determine those states responsible for dissociative-recombination in N2+. The second and third states of (superscript 3)Pi(sub mu) symmetry are found to be the most important channels for this reaction. Calculations are presented for the dissociative-recombination cross sections as a function of electron energy and vibrational state of the molecular ion. These data are also reduced to kinetic rate constants as a function of the electron temperature and ion vibrational temperature, assuming independent Boltzmann distribution functions.
Document Details
- Document Type
- Technical Report
- Publication Date
- May 01, 1972
- Accession Number
- AD0901449
Entities
People
- H. H. Michels
Organizations
- United Technologies Corporation