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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10403 - Physical chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2020

Kód důvěrnosti údajů

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

Název periodika

International Journal of Quantum Chemistry

ISSN

0020-7608

e-ISSN

—

Svazek periodika

120

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

e26183

Kód UT WoS článku

000511640900001

EID výsledku v databázi Scopus

2-s2.0-85079132052