Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

Electronic Structure and Bonding Situation in M2O2 (M=Be,Mg,Ca) Rhombic Clusters.

Popis výsledku anglicky

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.

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

2018

Kód důvěrnosti údajů

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

Název periodika

Journal of Physical Chemistry A

ISSN

1089-5639

e-ISSN

—

Svazek periodika

122

Číslo periodika v rámci svazku

10

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

7

Strana od-do

2816-2822

Kód UT WoS článku

000427910100023

EID výsledku v databázi Scopus

2-s2.0-85044103826