Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F18%3A00488317" target="_blank" >RIV/67985858:_____/18:00488317 - isvavai.cz</a>
Result on the web
<a href="http://dx.doi.org/10.1021/acs.jpca.8b01335" target="_blank" >http://dx.doi.org/10.1021/acs.jpca.8b01335</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.jpca.8b01335" target="_blank" >10.1021/acs.jpca.8b01335</a>
Alternative languages
Result language
angličtina
Original language name
Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.
Original language description
Quantum chemical calculations using ab initio methods at the CCSD(T) level and density functional theory have been carried out for the title molecules. The electronic structures of the molecules were analyzed with a variety of charge- and energy decomposition methods. The equilibrium geometries of the M2O2 rhombic clusters exhibit very short distances between the transannular metal atoms M = Be, Mg, Ca. The calculated distances are close to standard values between double and triple bonds but there are no chemical M-M bonds. The metal atoms M carry large positive partial charges, which are even bigger than in diatomic MO. A detailed analysis of the electronic structure suggests that there is no significant direct M-M interaction in the M2O2 rhombic clusters, albeit weak three-center M-O-M bonding.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
—
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2018
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 Physical Chemistry A
ISSN
1089-5639
e-ISSN
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Volume of the periodical
122
Issue of the periodical within the volume
10
Country of publishing house
US - UNITED STATES
Number of pages
7
Pages from-to
2816-2822
UT code for WoS article
000427910100023
EID of the result in the Scopus database
2-s2.0-85044103826