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Title: Simulation of femtosecond two-dimensional electronic spectra of conical intersections

We have simulated femtosecond two-dimensional (2D) electronic spectra for an excited-state conical intersection using the wave-function version of the equation-of-motion phase-matching approach. We show that 2D spectra at fixed values of the waiting time provide information on the structure of the vibronic eigenstates of the conical intersection, while the evolution of the spectra with the waiting time reveals predominantly ground-state wave-packet dynamics. The results show that 2D spectra of conical intersection systems differ significantly from those obtained for chromophores with well separated excited-state potential-energy surfaces. The spectral signatures which can be attributed to conical intersections are discussed.
Authors:
; ;  [1]
  1. Department of Chemistry, Technische Universität München, D-85747 Garching (Germany)
Publication Date:
OSTI Identifier:
22493546
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 143; Journal Issue: 7; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; COMPUTERIZED SIMULATION; EIGENSTATES; EQUATIONS OF MOTION; EVOLUTION; EXCITED STATES; GROUND STATES; POTENTIAL ENERGY; SURFACES; TWO-DIMENSIONAL CALCULATIONS; TWO-DIMENSIONAL SYSTEMS; WAVE FUNCTIONS; WAVE PACKETS