Monitoring Nonadiabatic Avoided Crossing Dynamics in Molecules by Ultrafast X-ray Diffraction

Overview

Journal Struct Dyn

Date 2017 Jun 6

PMID 28580368

Citations 5

Authors

Markus Kowalewski

Kochise Bennett

Shaul Mukamel

Affiliations

Soon will be listed here.

Abstract

We examine time-resolved X-ray diffraction from molecules in the gas phase which undergo nonadiabatic avoided-crossing dynamics involving strongly coupled electrons and nuclei. Several contributions to the signal are identified, representing (in decreasing strength) elastic scattering, contributions of the electronic coherences created by nonadiabatic couplings in the avoided crossing regime, and inelastic scattering. The former probes the charge density and delivers direct information on the evolving molecular geometry. The latter two contributions are weaker and carry spatial information through the transition charge densities (off-diagonal elements of the charge-density operator). Simulations are presented for the nonadiabatic harpooning process in the excited state of sodium fluoride.

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