Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 118, Issue 7, Pages 3065-3078Publisher
AMER INST PHYSICS
DOI: 10.1063/1.1533014
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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 Deltak and energy Deltaomega. The electronic excitation energies and transition density matrices of a polydiacetylene oligomer, computed using the time-dependent Hartree-Fock collective electronic oscillator algorithm, are used to simulate the Raman signals and illustrate their information content. (C) 2003 American Institute of Physics.
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