ACS Publications. Most Trusted. Most Cited. Most Read
My Activity
CONTENT TYPES

Figure 1Loading Img
RETURN TO ISSUEPREVB: Liquids, Chemical...B: Liquids, Chemical and Dynamical Processes in Solution, Spectroscopy in SolutionNEXT

Anharmonic Phonon Dispersion in Polyethylene

Cite this: J. Phys. Chem. B 2020, 124, 46, 10477–10485
Publication Date (Web):November 10, 2020
https://doi.org/10.1021/acs.jpcb.0c08493
Copyright © 2020 American Chemical Society

    Article Views

    428

    Altmetric

    -

    Citations

    LEARN ABOUT THESE METRICS
    Other access options

    Abstract

    Abstract Image

    The second-order Green’s function method for anharmonic crystals has been applied to an infinite, periodic chain of polyethylene taking into account up to quartic force constants. The frequency-independent approximation to the Dyson self-energy gives rise to numerous divergent resonances, which are fortuitous. Instead, solving the Dyson equation self-consistently with a frequency-dependent self-energy resists divergences from resonances or zero-frequency acoustic vibrations. The calculated anharmonic phonon dispersion, which nonetheless displays many true resonances, and anharmonic phonon density of states furnish hitherto unknown details that explain smaller features of observed vibrational spectra.

    Read this article

    To access this article, please review the available access options below.

    Get instant access

    Purchase Access

    Read this article for 48 hours. Check out below using your ACS ID or as a guest.

    Recommended

    Access through Your Institution

    You may have access to this article through your institution.

    Your institution does not have access to this content. You can change your affiliated institution below.

    Cited By

    This article is cited by 2 publications.

    1. So Hirata, Yasuteru Shigeta, Sotiris S. Xantheas, Rodney J. Bartlett. Helical Organic and Inorganic Polymers. The Journal of Physical Chemistry B 2023, 127 (15) , 3556-3583. https://doi.org/10.1021/acs.jpcb.3c00620
    2. Xiuyi Qin, So Hirata. Finite-temperature many-body perturbation theory for anharmonic vibrations: Recursions, algebraic reduction, second-quantized reduction, diagrammatic rules, linked-diagram theorem, finite-temperature self-consistent field, and general-order algorithm. The Journal of Chemical Physics 2023, 159 (8) https://doi.org/10.1063/5.0164326

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    Pair your accounts.

    Export articles to Mendeley

    Get article recommendations from ACS based on references in your Mendeley library.

    You’ve supercharged your research process with ACS and Mendeley!

    STEP 1:
    Click to create an ACS ID

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    Please note: If you switch to a different device, you may be asked to login again with only your ACS ID.

    MENDELEY PAIRING EXPIRED
    Your Mendeley pairing has expired. Please reconnect