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Title: Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report)

Abstract

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.

Authors:
ORCiD logo [1]
  1. Univ. of Southern California, Los Angeles, CA (United States)
Publication Date:
Research Org.:
Univ. of Southern California, Los Angeles, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22). Chemical Sciences, Geosciences & Biosciences Division
OSTI Identifier:
1525441
Report Number(s):
DOE-USC-FG02-05ER15685
DOE Contract Number:  
FG02-05ER15685
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English
Subject:
Quantum Chemistry; Computational Chemistry; Electronic Structure; Combustion; Radicals; Spectroscopy

Citation Formats

Krylov, Anna. Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report). United States: N. p., 2019. Web. doi:10.2172/1525441.
Krylov, Anna. Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report). United States. doi:10.2172/1525441.
Krylov, Anna. Tue . "Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report)". United States. doi:10.2172/1525441. https://www.osti.gov/servlets/purl/1525441.
@article{osti_1525441,
title = {Theoretical modeling of spin-forbidden channels in combustion reactions (Final Report)},
author = {Krylov, Anna},
abstractNote = {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.},
doi = {10.2172/1525441},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {6}
}