Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 119, Issue 21, Pages 5165-5172Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp509774t
Keywords
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Funding
- UK-EPSRC [EP/I032517/1]
- SimTech Cluster of Excellence
- EPSRC [EP/K039946/1, EP/I032517/1] Funding Source: UKRI
- Engineering and Physical Sciences Research Council [EP/I032517/1, EP/K039946/1] Funding Source: researchfish
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Photoionization can create a nonstationary electronic state and therefore initiates coupled electron-nuclear dynamics in molecules. Using a CASSCF implementation of the Ehrenfest method, we study the nuclear dynamics following vertical ionization of toluene, starling close to the conical intersection between ground and first excited states of its cation. The results show how the initial nuclear dynamics is controlled by the nonstationary electronic state character. In particular, ionization of this system leading to an equal superposition of the two lowest energy states can initiate nuclear dynamics in an orthogonal direction in the branching space to dynamics on the ground or first excited state potential energy surfaces alone.
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