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Title: Reaction Dynamics and Spectroscopy of Hydrocarbons in Plasma

This grant supported research in theoretical and computational Chemical Physics that resulted in numerous publications on fitting ab initio potential energy surfaces and dipole moment surfaces of polyatomic molecules and cations. This work made use of novel fitting methods that ensures that these surfaces are invariant with respect to all permutations of like atoms. The surfaces were used in various dynamics calculations, ranging from quantum vibrational dynamics to(quasi)classical trajectory calculations of reaction dynamics. A number of these studies were done in collaboration with experimental groups where the theoretical analyses turned out to be essential to give a proper understanding of the experimental results.
Authors:
Publication Date:
OSTI Identifier:
1124189
Report Number(s):
DOE-EMORY-54914
5-22145
DOE Contract Number:
FG02-07ER54914
Resource Type:
Technical Report
Research Org:
Emory University
Sponsoring Org:
USDOE; USDOE Office of Science (SC), Fusion Energy Sciences (FES) (SC-24)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS