Journal
JOURNAL OF PHYSICAL CHEMISTRY A
Volume 121, Issue 1, Pages 265-276Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpca.6b09962
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Funding
- AMOS program within the Chemical Sciences, Geosciences and Biosciences Division of the Office of Basic Energy Sciences, Office of Science, US Department of Energy
- Swiss National Science Foundation [P2ELP2_151927]
- National Science Foundation Graduate Research Fellowship
- Department of Energy Computational Science Graduate Fellowship
- Swiss National Science Foundation (SNF) [P2ELP2_151927] Funding Source: Swiss National Science Foundation (SNF)
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The ultrafast decay dynamics of 4-(N,N-dirnethylamino)benzonitrile (DMABN) following photoexcitation was studied with the ab initio multiple spawning (AIMS) method, combined with GPU-accelerated linear-response time-dependent density functional theory (LR-TDDFT). We validate the LR-TDDFT method for this case and then present a detailed analysis of the first approximate to 200 fs of DMABN excited-state dynamics. Almost complete nonadiabatic popiilation transfer from S-2 (the initially ptipulated bright state) to S-1 takes place in less than 50 fs, without significant torsion of the dimethylamino (DMA) group. Significant torsion of the DMA group is only observed after the nuclear wavepacket reaches S-1 and acquires locally excited electronic character. Our results show that torsion of the DMA group is not prerequisite for nonadiabatic transitions in DMABN, although such motion is indeed relevant on the, lowest excited state (S-1).
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