Time‐resolved photoelectron spectroscopy via trajectory surface hopping

Chakraborty, Pratip; Matsika, Spiridoula

doi:10.1002/wcms.1715

Title: Time‐resolved photoelectron spectroscopy via trajectory surface hopping

Journal Article · 09 May 2024 · Wiley Interdisciplinary Reviews: Computational Molecular Science

DOI: https://doi.org/10.1002/wcms.1715 · OSTI ID:2377465

^[1];

^[2]

Department of Chemistry KTH Royal Institute of Technology Stockholm Sweden
Department of Chemistry Temple University Philadelphia Pennsylvania USA

Abstract Time‐resolved photoelectron spectroscopy is a powerful pump‐probe technique which can probe nonadiabatic dynamics in molecules. Interpretation of the experimental signals however requires input from theoretical simulations. Advances in electronic structure theory, nonadiabatic dynamics, and theory to calculate the ionization yields, have enabled accurate simulation of time‐resolved photoelectron spectra leading to successful applications of the technique. We review the basic theory and steps involved in calculating time‐resolved photoelectron spectra, and highlight successful applications. This article is categorized under: Electronic Structure Theory > Ab Initio Electronic Structure Methods Theoretical and Physical Chemistry > Spectroscopy

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Sponsoring Organization:: USDOE

Grant/Contract Number:: NONE; FG02-08ER15983

OSTI ID:: 2377465

Journal Information:: Wiley Interdisciplinary Reviews: Computational Molecular Science, Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Issue: 3 Vol. 14; ISSN 1759-0876

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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