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On a simple way to calculate electronic resonances for polyatomic molecules

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388955%3A_____%2F15%3A00472694" target="_blank" >RIV/61388955:_____/15:00472694 - isvavai.cz</a>

  • Alternative codes found

    RIV/00216208:11320/15:10321628

  • Result on the web

    <a href="http://dx.doi.org/10.1063/1.4935052" target="_blank" >http://dx.doi.org/10.1063/1.4935052</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1063/1.4935052" target="_blank" >10.1063/1.4935052</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    On a simple way to calculate electronic resonances for polyatomic molecules

  • Original language description

    We propose a simple method for calculation of low-lying shape electronic resonances of polyatomic molecules. The method introduces a perturbation potential and requires only routine bound-state type calculations in the real domain of energies. Such a calculation is accessible by most of the free or commercial quantum chemistry software. The presented method is based on the analytical continuation in a coupling constant model, but unlike its previous variants, we experience a very stable and robust behavior for higher-order extrapolation functions. Moreover, the present approach is independent of the correlation treatment used in quantum many-electron computations and therefore we are able to apply Coupled Clusters (CCSD-T) level of the correlation model. We demonstrate these properties on determination of the resonance position and width of the (2)Pi(u) temporary negative ion state of diacetylene using CCSD-T level of theory. (C) 2015 AIP Publishing LLC.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)

  • CEP classification

    CF - Physical chemistry and theoretical chemistry

  • OECD FORD branch

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2015

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Chemical Physics

  • ISSN

    0021-9606

  • e-ISSN

  • Volume of the periodical

    143

  • Issue of the periodical within the volume

    18

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    7

  • Pages from-to

  • UT code for WoS article

    000365042000007

  • EID of the result in the Scopus database