Computational studies of x-ray scattering from three-dimensionally-aligned asymmetric-top molecules

Journal Article · Thu Apr 15 00:00:00 EDT 2010 · Physical Review. A

DOI:https://doi.org/10.1103/PHYSREVA.81.043425· OSTI ID:21408661

Pabst, Stefan ^[1]; Ho, Phay J ^[1]; Santra, Robin ^[1]

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1. Argonne National Laboratory, Argonne, Illinois 60439 (United States)

We theoretically and numerically analyze x-ray scattering from asymmetric-top molecules three-dimensionally aligned using elliptically polarized laser light. A rigid-rotor model is assumed. The principal axes of the polarizability tensor are assumed to coincide with the principal axes of the moment of inertia tensor. Several symmetries in the Hamiltonian are identified and exploited to enhance the efficiency of solving the time-dependent Schroedinger equation for each rotational state initially populated in a thermal ensemble. Using a phase-retrieval algorithm, the feasibility of structure reconstruction from a quasiadiabatically aligned sample is illustrated for the organic molecule naphthalene. The spatial resolution achievable strongly depends on the laser parameters, the initial rotational temperature, and the x-ray pulse duration. We demonstrate that for a laser peak intensity of 5 TW/cm{sup 2}, a laser pulse duration of 100 ps, a rotational temperature of 10 mK, and an x-ray pulse duration of 1 ps, the molecular structure may be probed at a resolution of 1 A ring .

• OSTI ID: 21408661
• Journal Information: Physical Review. A, Vol. 81, Issue 4; Other Information: DOI: 10.1103/PhysRevA.81.043425; (c) 2010 The American Physical Society; ISSN 1050-2947
• Country of Publication: United States
• Language: English

Related Subjects

74 ATOMIC AND MOLECULAR PHYSICS
ALGORITHMS
ASYMMETRY
EFFICIENCY
HAMILTONIANS
LASER RADIATION
LASERS
MOLECULAR STRUCTURE
MOLECULES
MOMENT OF INERTIA
NAPHTHALENE
PEAKS
POLARIZABILITY
PULSES
ROTATIONAL STATES
SCHROEDINGER EQUATION
SPATIAL RESOLUTION
TENSORS
THREE-DIMENSIONAL CALCULATIONS
TIME DEPENDENCE
X RADIATION
X-RAY DIFFRACTION
AROMATICS
COHERENT SCATTERING
CONDENSED AROMATICS
DIFFERENTIAL EQUATIONS
DIFFRACTION
ELECTRICAL PROPERTIES
ELECTROMAGNETIC RADIATION
ENERGY LEVELS
EQUATIONS
EXCITED STATES
HYDROCARBONS
IONIZING RADIATIONS
MATHEMATICAL LOGIC
MATHEMATICAL OPERATORS
ORGANIC COMPOUNDS
PARTIAL DIFFERENTIAL EQUATIONS
PHYSICAL PROPERTIES
QUANTUM OPERATORS
RADIATIONS
RESOLUTION
SCATTERING
WAVE EQUATIONS