Using time-resolved photoelectron spectroscopy to benchmark excited state molecular dynamics calculations

ORAL

Abstract

A TRPES (time-resolved photoelectron spectroscopy) experiment was performed to compare trajectory surface hopping calculations for three different levels of theory (CASSCF, MRCIS, and XMS-CASPT2). In particular, we consider the radiationless decay following excitation to the first bright state of uracil (S2). The measurements allow us to track independently the excitation and decay of S1 and S2 and discriminate between different levels of theory.

*Department of Energy, DE-FG02-08ER15983 and DE-FG02-08ER15984, US Government; Extreme Science and Engineering Discovery Environment (XSEDE), National Science Foundation Grant No. ACI-1548562

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Presenters

  • Samuel A McClung

    • State Univ of NY - Stony Brook

Authors

  • Samuel A McClung

    • State Univ of NY - Stony Brook

  • Yusong Liu

    • State Univ of NY - Stony Brook

  • Pratip Chakraborty

    • Temple University

  • Spiridula C Matsika

    • Temple University

  • Thomas Weinacht

    • State Univ of NY - Stony Brook
    • Stony Brook University