On the Origin of Metastability in Energetic Species.
Abstract
A principal focus of this research program is the electronic structure aspects of nonadiabatic processes related to the stability and formation of high energy density materials(HEDMs). Also considered are nonadiabatic and relativistic effects that impact the detection of molecular species involved in HEDM or chemical laser development. These studies are enabled by a unique system of electronic structure algorithms, the BROOKLYN programs, that provide advanced capabilities for the study of the electronic structure aspects of spin-forbidden and spin-allowed electronically nonadiabatic processes. These methods, which we believe define the state of the art in these areas, have permitted us to make significant contributions to the understanding of electronically nonadiabatic processes. Perhaps our most significant accomplishment in this grant period has been the development of algorithms for characterizing surfaces of intersection of two states of distinct spin-multiplicity or two states of the same symmetry. They complement our existing capabilities for determining the relevant intersurface couplings, the derivative couplings that couple states of the same spin-multiplicity and the spin-orbit and dipolar spin-spin interactions that couple states of distinct spin-multiplicity and will be of considerable value in studying the radiationless decay of energetic species. Of particular relevance in this regard are our studies of the stability of the potential energetic species cyclic N3F and isomers of (NO)2. jg p4
Document Details
- Document Type
- Technical Report
- Publication Date
- Jan 26, 1996
- Accession Number
- ADA304304
Entities
People
- David R. Yarkony
Organizations
- Johns Hopkins University