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Simulating Coherent Multidimensional Spectroscopy of Nonadiabatic Molecular Processes: From the Infrared to the X-ray Regime. | LitMetric

AI Article Synopsis

  • - Conical intersections in nuclear configuration space play a crucial role in influencing rates and outcomes of various photochemical processes, making their understanding vital for theoretical progress in related chemistry fields.
  • - The review emphasizes the challenge of integrating strongly coupled electronic and nuclear motions into spectroscopic signals, focusing on various time-resolved spectroscopic techniques that probe nonadiabatic dynamics near these intersections.
  • - Different transient electronic and vibrational probing methods are discussed, including infrared, femtosecond stimulated Raman, and X-ray techniques, accompanied by guidelines on signal calculation and simulation protocols.

Article Abstract

Crossings of electronic potential energy surfaces in nuclear configuration space, known as conical intersections, determine the rates and outcomes of a large class of photochemical molecular processes. Much theoretical progress has been made in computing strongly coupled electronic and nuclear motions at different levels, but how to incorporate them in different spectroscopic signals and the approximations involved are less established. This will be the focus of the present review. We survey a wide range of time-resolved spectroscopic techniques which span from the infrared to the X-ray regimes and can be used for probing the nonadiabatic dynamics in the vicinity of conical intersections. Transient electronic and vibrational probes and their theoretical signal calculations are classified by their information content. This includes transient vibrational spectroscopic methods (transient infrared and femtosecond off-resonant stimulated Raman), resonant electronic probes (transient absorption and photoelectron spectroscopy), and novel stimulated X-ray Raman techniques. Along with the precise definition of what to calculate for predicting the various signals, we outline a toolbox of protocols for their simulation.

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Source
http://dx.doi.org/10.1021/acs.chemrev.7b00081DOI Listing

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