CHED 1026 |
| The excited state dynamics of singlet 9H-Adenine have been a subject of much recent interest, both experimentally and computationally. Various conflicting relaxation pathways have been proposed for experimentally observed behavior, but none have explicitly paired quantum dynamics with experimental data. Here we present the results of ab initio multiple spawning (AIMS) dynamics of 9H-Adenine, and subsequent simulation of the time-resolved photoelectron spectrum (TRPES). Agreement between AIMS and TRPES allows us to propose a relaxation mechanism for excited adenine. State-averaged multi- configuration methods used in dynamics are benchmarked with perturbative correction along relaxation pathways, further verifying our results. |
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Undergraduate Research Poster Session: Physical Chemistry
2:00 PM-4:00 PM, Monday, April 7, 2008 Morial Convention Center -- Hall A, Poster
Division of Chemical Education |