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Title: Extraction of geometrical structure of ethylene molecules by laser-induced electron diffraction combined with ab initio scattering calculations

Authors:
; ; ; ;
Publication Date:
Sponsoring Org.:
USDOE
OSTI Identifier:
1408930
Grant/Contract Number:
SC0012198
Resource Type:
Journal Article: Publisher's Accepted Manuscript
Journal Name:
Physical Review A
Additional Journal Information:
Journal Volume: 96; Journal Issue: 5; Related Information: CHORUS Timestamp: 2017-11-15 10:04:11; Journal ID: ISSN 2469-9926
Publisher:
American Physical Society
Country of Publication:
United States
Language:
English

Citation Formats

Ito, Yuta, Carranza, Richard, Okunishi, Misaki, Lucchese, Robert R., and Ueda, Kiyoshi. Extraction of geometrical structure of ethylene molecules by laser-induced electron diffraction combined with ab initio scattering calculations. United States: N. p., 2017. Web. doi:10.1103/PhysRevA.96.053414.
Ito, Yuta, Carranza, Richard, Okunishi, Misaki, Lucchese, Robert R., & Ueda, Kiyoshi. Extraction of geometrical structure of ethylene molecules by laser-induced electron diffraction combined with ab initio scattering calculations. United States. doi:10.1103/PhysRevA.96.053414.
Ito, Yuta, Carranza, Richard, Okunishi, Misaki, Lucchese, Robert R., and Ueda, Kiyoshi. 2017. "Extraction of geometrical structure of ethylene molecules by laser-induced electron diffraction combined with ab initio scattering calculations". United States. doi:10.1103/PhysRevA.96.053414.
@article{osti_1408930,
title = {Extraction of geometrical structure of ethylene molecules by laser-induced electron diffraction combined with ab initio scattering calculations},
author = {Ito, Yuta and Carranza, Richard and Okunishi, Misaki and Lucchese, Robert R. and Ueda, Kiyoshi},
abstractNote = {},
doi = {10.1103/PhysRevA.96.053414},
journal = {Physical Review A},
number = 5,
volume = 96,
place = {United States},
year = 2017,
month =
}

Journal Article:
Free Publicly Available Full Text
This content will become publicly available on November 15, 2018
Publisher's Accepted Manuscript

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  • Isotropic scattering functions and Compton profiles together with their directional components for several directions relevant to the molecular structure of C{sub 2}H{sub 2} and C{sub 2}H{sub 4} have been evaluated for {ital ab} {ital initio} self-consistent field and configuration-interaction wave functions. The internally folded density (reciprocal form factor) {ital B}({ital r}) is calculated and discussed as are various momentum expectation values. Comparison is made with available experimental and other theoretical results.
  • Imaging the transient process of molecules has been a basic way to investigate photochemical reactions and dynamics. Based on laser-induced electron diffraction and partial one-dimensional molecular alignment, here we provide two effective methods for reconstructing two-dimensional structure of polyatomic molecules. We demonstrate that electron diffraction images in both scattering angles and broadband energy can be utilized to retrieve complementary structure information, including positions of light atoms. Lastly, with picometre spatial resolution and the inherent femtosecond temporal resolution of lasers, laser-induced electron diffraction method offers significant opportunities for probing atomic motion in a large molecule in a typical pump-probe measurement.
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  • We report results for vibrationally elastic scattering over the energy range 0.0006--11.6 eV. The interaction potential is composed of a near-Hartree-Fock static term plus a parameter-free model of the correlation-polarization potential. The exchange interaction is included exactly through a separable expansion. Results with a model-exchange potential (free-electron-gas plus orthogonalization) are also reported. A resonance appears in Pi symmetry near 2.7 eV (width 1.9 eV) that may be the same feature observed in several experiments. In the model-exchange calculation the Pi resonance is shifted toward higher energy (3.8 eV, width 2.4 eV). The ..sigma.. symmetry was also found to be verymore » sensitive to the treatment of exchange and to the effect of polarization. Differential and rotational excitation cross sections are evaluated in the multipole-extracted adiabatic-nuclei approximation. Results are compared with the available experimental and theoretical data.« less