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• W2239528024 abstract "We investigate the photoisomerization of a model retinal protonated Schiff base (trans-PSB3) using ab initio multiple spawning (AIMS) based on multistate second order perturbation theory (MSPT2). Discrepancies between the photodynamical mechanism computed with three-root state-averaged complete active space self-consistent field (SA-3-CASSCF, which does not include dynamic electron correlation effects) and MSPT2 show that dynamic correlation is critical in this photoisomerization reaction. Furthermore, we show that the photodynamics of trans-PSB3 is not well-described by predictions based on minimum energy conical intersections (MECIs) or minimum energy conical intersection (CI) seam paths. Instead, most of the CIs involved in the photoisomerization are far from MECIs and minimum energy CI seam paths. Thus, both dynamical nuclear effects and dynamic electron correlation are critical to understanding the photochemical mechanism." @default.
• W2239528024 created "2016-06-24" @default.
• W2239528024 creator A5040462364 @default.
• W2239528024 creator A5060165452 @default.
• W2239528024 creator A5083364618 @default.
• W2239528024 date "2016-01-13" @default.
• W2239528024 modified "2023-10-17" @default.
• W2239528024 title "Dynamical Correlation Effects on Photoisomerization: Ab Initio Multiple Spawning Dynamics with MS-CASPT2 for a Model <i>trans</i>-Protonated Schiff Base" @default.
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• W2239528024 doi "https://doi.org/10.1021/acs.jpcb.5b09838" @default.
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• W2239528024 hasPublicationYear "2016" @default.
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