Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report)
The goal of our research is to develop predictive theoretical methods, which can provide crucial quantitative data (e.g., rate constants, branching ratios, heats of formation), identify new channels, and refine reaction mechanisms. Specifically, we are developing tools for computational studies of spin-forbidden and non-adiabatic pathways of reactions relevant to combustion, and applying these tools to study electronic structure, reactions, and spectroscopy of open-shell and electronically excited species involved in these processes. In addition, we are applying the developed methodology to study excited-state processes relevant to photovoltaic applications. In this report, we provide a compilation of annual reports on this project.
- Research Organization:
- Univ. of Southern California, Los Angeles, CA (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES). Chemical Sciences, Geosciences, and Biosciences Division
- DOE Contract Number:
- FG02-05ER15685
- OSTI ID:
- 1525441
- Report Number(s):
- DOE-USC-FG02-05ER15685
- Country of Publication:
- United States
- Language:
- English
Similar Records
Theoretical studies of nonadiabatic and spin-forbidden processes: Investigations of the reactions and spectroscopy of radical species relevant to combustion reactions and diagnostics
Theoretical studies of electronically nonadiabatic and spin-forbidden processes