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Ab initio study of zinc chloride dication ZnCl2 in the gas phase

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11310%2F14%3A10271826" target="_blank" >RIV/00216208:11310/14:10271826 - isvavai.cz</a>

  • Result on the web

    <a href="http://ac.els-cdn.com/S0301010414002031/1-s2.0-S0301010414002031-main.pdf?_tid=78cb871a-9d7d-11e4-be68-00000aab0f27&acdnat=1421412475_d5d219b0c967e554febb60efdf99f127" target="_blank" >http://ac.els-cdn.com/S0301010414002031/1-s2.0-S0301010414002031-main.pdf?_tid=78cb871a-9d7d-11e4-be68-00000aab0f27&acdnat=1421412475_d5d219b0c967e554febb60efdf99f127</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1016/j.chemphys.2014.07.012" target="_blank" >10.1016/j.chemphys.2014.07.012</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Ab initio study of zinc chloride dication ZnCl2 in the gas phase

  • Original language description

    Our high-level ab initio calculations show that the ZnCl2+ ground state of 2P symmetry is metastable with a bond length of 2.242 ?, an effective dissociation energy of 1.66 eV, and an adiabatic double ionization energy of ZnCl of 26.11 eV. Potential energy curves for 18 K + S states and ten X states of ZnCl2+ are presented as well as the associated spectroscopic constants. Tunneling lifetimes, spin-orbit induced predissociation lifetimes and radiative lifetimes for the vibrational levels in the low-lying electronic states of ZnCl2+ are determined and the metastability of the dication is discussed.

  • 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

    <a href="/en/project/GBP106%2F12%2FG015" target="_blank" >GBP106/12/G015: Intelligent design of nanoporous adsorbents and catalysts</a><br>

  • Continuities

    I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Others

  • Publication year

    2014

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Chemical Physics

  • ISSN

    0301-0104

  • e-ISSN

  • Volume of the periodical

    441

  • Issue of the periodical within the volume

    September

  • Country of publishing house

    NL - THE KINGDOM OF THE NETHERLANDS

  • Number of pages

    7

  • Pages from-to

    137-143

  • UT code for WoS article

    000343094900019

  • EID of the result in the Scopus database