PMID- 34110826
OWN - NLM
STAT- PubMed-not-MEDLINE
DCOM- 20210625
LR  - 20210625
IS  - 1948-7185 (Electronic)
IS  - 1948-7185 (Linking)
VI  - 12
IP  - 23
DP  - 2021 Jun 17
TI  - Unlocking the Double Bond in Protonated Schiff Bases by Coherent Superposition of 
      S(1) and S(2).
PG  - 5639-5643
LID - 10.1021/acs.jpclett.1c01379 [doi]
AB  - 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.
FAU - Olivucci, Massimo
AU  - Olivucci M
AUID- ORCID: 0000-0002-8247-209X
AD  - Chemistry Deparment, University of Siena, Via Aldo Moro n. 2, 53100 Siena, Italy.
AD  - Chemistry Department, Bowling Green State University, Overman Hall, Bowling 
      Green, Ohio 43403, United States.
FAU - Tran, Thierry
AU  - Tran T
AUID- ORCID: 0000-0002-0722-0159
AD  - Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ 
      London, United Kingdom.
AD  - Department of Chemistry, Molecular Sciences Research Hub, Imperial College, 
      London SW7 2AZ, United Kingdom.
FAU - Worth, Graham A
AU  - Worth GA
AUID- ORCID: 0000-0002-2044-4499
AD  - Department of Chemistry, University College London, 20 Gordon Street, WC1H 0AJ 
      London, United Kingdom.
FAU - Robb, Michael A
AU  - Robb MA
AUID- ORCID: 0000-0003-0478-8301
AD  - Department of Chemistry, Molecular Sciences Research Hub, Imperial College, 
      London SW7 2AZ, United Kingdom.
LA  - eng
PT  - Journal Article
DEP - 20210610
PL  - United States
TA  - J Phys Chem Lett
JT  - The journal of physical chemistry letters
JID - 101526034
SB  - IM
EDAT- 2021/06/11 06:00
MHDA- 2021/06/11 06:01
CRDT- 2021/06/10 17:13
PHST- 2021/06/11 06:00 [pubmed]
PHST- 2021/06/11 06:01 [medline]
PHST- 2021/06/10 17:13 [entrez]
AID - 10.1021/acs.jpclett.1c01379 [doi]
PST - ppublish
SO  - J Phys Chem Lett. 2021 Jun 17;12(23):5639-5643. doi: 10.1021/acs.jpclett.1c01379. 
      Epub 2021 Jun 10.