Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 12, Issue 23, Pages 5639-5643Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.1c01379
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Funding
- UK Engineering and Physical Science Council [EP/T006943/1]
- EPSRC [EP/T006943/1] Funding Source: UKRI
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The study examines the nuclear dynamics during the photoisomerization reaction, focusing on double bond inversion. The molecule exhibits characteristics similar to a conical intersection during the process of double bond inversion, even when the states are nondegenerate.
The primary event occurring during the E-to-Z photoisomerization reaction of retinal protonated Schiff base (rPSB) is single-to-double bond inversion. In this work we examine the nuclear dynamics that occurs when the initial excited state is a superposition of the S-1 and S-2 electronic excited states that might be created in a laser experiment. The nuclear dynamics is dominated by double bond inversion that is parallel to the derivative coupling vector of S-1 and S-2. Thus, the molecule behaves as if it were at a conical intersection even if the states are nondegenerate.
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