Simulation and visualization of attosecond stimulated x-ray Raman spectroscopy signals in trans-N-methylacetamide at the nitrogen and oxygen K-edges

Journal Article · Mon Mar 28 04:00:00 EDT 2011 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.3557057· OSTI ID:21560061

Healion, Daniel; Haitao, Wang; Mukamel, Shaul ^[1]

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1. Department of Chemistry, University of California, Irvine, California 92697-2025 (United States)

The stimulated Raman component of the pump-probe spectrum of trans-N-methylacetamide obtained in response to two soft x-ray pulses is calculated by treating the core excitations at the Hartree-Fock static-exchange level. The signal reveals the dynamics of valence-electron wave packets prepared and detected in the vicinity of a selected atom (either nitrogen or oxygen). The evolving electronic charge density as well as electronic coherence of the doorway and the window created by the two pulses are visualized using a time-dependent basis set of natural orbitals, which reveals that the wave packets consist of several entangled valence particle-hole pairs.

• OSTI ID: 21560061
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 12 Vol. 134; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
74 ATOMIC AND MOLECULAR PHYSICS
APPROXIMATIONS
CALCULATION METHODS
CHARGE DENSITY
ELECTROMAGNETIC RADIATION
ELECTRONS
ELEMENTARY PARTICLES
ELEMENTS
ENERGY-LEVEL TRANSITIONS
EXCITATION
FERMIONS
HARTREE-FOCK METHOD
IONIZING RADIATIONS
LASER SPECTROSCOPY
LEPTONS
NITROGEN
NONMETALS
ORGANIC COMPOUNDS
OXYGEN
PARTICLES
PULSES
RADIATIONS
RAMAN EFFECT
RAMAN SPECTROSCOPY
SIGNALS
SIMULATION
SOFT X RADIATION
SPECTRA
SPECTROSCOPY
TIME DEPENDENCE
WAVE PACKETS
X RADIATION
X-RAY SPECTRA