# Accession Number:

## AD0901449

# Title:

## Theoretical Determination of Electronic Transition Probabilities for Diatomic Molecules.

# Descriptive Note:

## Technical rept. 7 Mar 69-30 Nov 71,

# Corporate Author:

## UNITED AIRCRAFT RESEARCH LABS EAST HARTFORD CT

# Personal Author(s):

# Report Date:

## 1972-05-01

# Pagination or Media Count:

## 205.0

# 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 3Pisub 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.

# Descriptors:

- *DIATOMIC MOLECULES
- *ELECTRON TRANSITIONS
- CHEMICAL BONDS
- ATMOSPHERE MODELS
- QUANTUM THEORY
- MOLECULAR STRUCTURE
- SELECTION RULES(PHYSICS)
- DIPOLE MOMENTS
- NITROGEN
- OXYGEN
- NITROGEN OXIDES
- IONS
- ATOMIC ORBITALS
- POTENTIAL ENERGY
- MOLECULAR ENERGY LEVELS
- EXCITATION
- VIBRATION
- WAVE FUNCTIONS
- TAYLORS SERIES
- EQUATIONS OF STATE
- RECOMBINATION REACTIONS
- DISSOCIATION
- TABLES(DATA)
- THERMAL RADIATION
- TRANSPORT PROPERTIES
- TRANSITION TEMPERATURE

# Subject Categories:

- Nuclear Physics and Elementary Particle Physics