Numerical calculations of multiphoton molecular absorption

Brian Kaufman (Corresponding author), Philipp Marquetand, Thomas Weinacht, Tamas Rozgonyi

Publications: Contribution to journalArticlePeer Reviewed

Abstract

Motivated by the possibility of multiphoton-driven pump-probe experiments, such as time-resolved photoelectron spectroscopy, we carry out essential states's calculations of strong-field molecular excitation by solving the time-dependent Schrödinger equation for a molecule in a high-intensity laser field. Usually such calculations rely on adiabatic elimination, but here we make direct use of a large number of energies and transition dipole moments obtained from electronic structure calculations. In this way, we capture a range of multiphoton absorption orders, from 2 to 5, and include dynamic Stark shifts naturally. We consider a range of laser frequencies and intensities to characterize several multiphoton resonances and dynamic Stark shifts. The calculations also include averaging over molecular orientation and geometry, but are carried out for frozen nuclei, which is relevant in the limit of very short laser pulses (
Original languageEnglish
Article number013111
Number of pages10
JournalPhysical Review A
Volume106
Issue number1
DOIs
Publication statusPublished - 19 Jul 2022

Austrian Fields of Science 2012

  • 103036 Theoretical physics
  • 104022 Theoretical chemistry
  • 102009 Computer simulation

Keywords

  • ANO BASIS-SETS
  • INTERNAL-CONVERSION
  • THIOPHENE
  • SPECTROSCOPY
  • DYNAMICS
  • PROGRAM
  • OLIGOTHIOPHENES
  • STATES

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