Nature of the chemical bonding in D3h [MH3M]+ cations(M = Be, Mg).

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F20%3A00522219" target="_blank" >RIV/67985858:_____/20:00522219 - isvavai.cz</a>
Result on the web
<a href="http://hdl.handle.net/11104/0307837" target="_blank" >http://hdl.handle.net/11104/0307837</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1002/qua.26183" target="_blank" >10.1002/qua.26183</a>

Result language
angličtina
Original language name
Nature of the chemical bonding in D3h [MH3M]+ cations(M = Be, Mg).
Original language description
Motivated by the particularly short metal-metal distance that has been predicted for the D3h [BeH3Be]+ cation, comparable to those anticipated for triple bonds, we investigate the nature of the bonding interactions in the D3h [MH3M]+ cations (M = Be, Mg). CCSD(T)/cc-pVQZ calculations are used to determine optimized geometries for all of the various species, including those capped by He or Ne atoms (as proxies for an inert gas matrix). The primary tools that are then used to investigate the nature of the chemical bonding are spin-coupled generalized valence bond calculations and the analysis of localized natural orbitals and of domain-averaged Fermi holes. The various results for all of the systems considered indicate the presence of highly polar three-center two-electron M─H─M bonding character instead of any significant direct metal-metal bonding.
Czech name
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Czech description
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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

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2020
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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