Surface-Hopping Model for Near-Resonant Electronic Energy Transfer.
Abstract
A surface-hopping model was developed to account for the large near-resonant electronic energy transfer cross sections in systems such as NF-Bi and O2-I, in which the dipole-dipole mechanism is formally forbidden. Multiple surface crossings are predicted to occur in NF-Bi at distances of approximately 8 A, because of long-range (R to the -5th power) dipole-induced dipole terms in the potential. This corresponds well with the measured transfer cross section of approximately 200 sq A. These terms are absent in O2-I, so that the leading term is the London dispersion interaction with an R dependence of R to the -6th power. The predicted crossing distance is approximately 3.5 A, in agreement with the smaller transfer cross section for this system. A Landau-Zener crossing probability is used to predict the temperature dependence of the thermally averaged cross section Q(T) for the I-atom laser pumping reaction. Requirements for a more accurate calculation are discussed.
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 03, 1980
- Accession Number
- ADA081234
Entities
People
- David G. Sutton
- Jeffrey I. Steinfeld
Organizations
- The Aerospace Corporation