Time-resolved x-ray Raman spectroscopy of photoexcited polydiacetylene oligomer: A simulation study

Satoshi Tanaka, Sergei Volkov, Shaul Mukamel
2003 Journal of Chemical Physics  
Off-resonant x-ray diffraction provides a novel real-space and real-time probe of electronic and vibrational dynamics in optically excited molecules. The entire manifold of valence electronic excitations may be monitored through the dependence of the x-ray Raman peaks on the scattering wave vector ⌬k and energy ⌬. The electronic excitation energies and transition density matrices of a polydiacetylene oligomer, computed using the time-dependent Hartree-Fock collective electronic oscillator
more » ... ic oscillator algorithm, are used to simulate the Raman signals and illustrate their information content.
doi:10.1063/1.1533014 fatcat:jjhl2lwc25h3bpjdqgjuwpwioy