Professor Piecuch's Article in JPC Letters Honored with Supplementary Cover

Professor Piotr Piecuch, University Distinguished Professor and MSU Foundation Professor in the Department of Chemistry and Adjunct Professor in the Department of Physics and Astronomy, published an article highlighted with a supplementary cover in the October 7, 2021  issue of The Journal of Physical Chemistry Letters.

Written in collaboration with Dr. Jun Shen, a Senior Research Associate in the Piecuch group, Woojin Park, Professor Michael Filatov, and Professor Cheol Ho Choi from Kyungpook National University in South Korea, and Dr. Seunghoon Lee from the California Institute of Technology, the article explores the photochemistry of conjugated organic molecules, which is central to many processes ranging from animal vision and light harvesting in biology to light emission and the photovoltaic effect in organic materials. The title species, butadiene and hexatriene, are among the simplest conjugated molecules whose photochemistry helps us understand such phenomena.

One of the main conclusions of the computations reported in the article, of major significance for future simulations of nonadiabatic dynamics in conjugated organic molecules that drive their photochemistry and photophysics, is that the potential energy surfaces corresponding to the optically bright 1 ¹B_u⁺ and optically dark 2 ¹A_g^— states in s-trans-butadiene and s-trans-hexatriene cross along the respective bond length alternation coordinates. By having access to reliable reference data generated by Dr. Shen and Professor Piecuch using the state-of-the-art equation-of-motion coupled-cluster theories that they developed at MSU, the authors of the article identified low-cost computational approaches that agree with this finding. This information will help researchers to correctly simulate photochemistry and photophysics of conjugated organic molecules in the future.

For the press release on the College of Natural Science website, please see https://natsci.msu.edu/news/msu-chemistry-article-honored-with-supplementary-cover/.

Internal Conversion between Bright (1¹B_u⁺) and Dark (2¹A_g^–) States in s-trans-Butadiene and s-trans-Hexatriene.

J. Phys. Chem. Lett. 2021, 12, 39, 9720–9729.