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
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Czech description
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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
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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
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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
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