Why is the Bond Multiplicity in C2 so Elusive?

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F15%3A00442180" target="_blank" >RIV/67985858:_____/15:00442180 - isvavai.cz</a>

Výsledek na webu

<a href="http://dx.doi.org/10.1016/j.comptc.2014.08.024" target="_blank" >http://dx.doi.org/10.1016/j.comptc.2014.08.024</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1016/j.comptc.2014.08.024" target="_blank" >10.1016/j.comptc.2014.08.024</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Why is the Bond Multiplicity in C2 so Elusive?

Popis výsledku v původním jazyce

We reexamine the full GVB (or spin-coupled) description of the bonding in the ground state of C2 at its equilibrium geometry, prompted by recent controversy as to whether or not this system exhibits four bonds. We show that two apparently different interpretations (namely a single ? bond plus antiferromagnetic coupling of high spin units on the two atoms as opposed to a conventional set of covalent ? and ? bonds) do in fact have a high overlap. Neither description is adequate. Further insights into thenature of the bonding in this system emerge from an analysis of spin correlation matrix elements. We also analyze domain-averaged Fermi holes and values of the QTAIM-generalized Wiberg?Mayer index. It proves important to assess the significance of the various numerical results by means of direct comparison with analogous calculations for HCCH. We suggest that an enhanced weight for triplet spin-coupling modes, relative to HCCH, increases the difficulty of describing the electronic struct

Název v anglickém jazyce

Why is the Bond Multiplicity in C2 so Elusive?

Popis výsledku anglicky

We reexamine the full GVB (or spin-coupled) description of the bonding in the ground state of C2 at its equilibrium geometry, prompted by recent controversy as to whether or not this system exhibits four bonds. We show that two apparently different interpretations (namely a single ? bond plus antiferromagnetic coupling of high spin units on the two atoms as opposed to a conventional set of covalent ? and ? bonds) do in fact have a high overlap. Neither description is adequate. Further insights into thenature of the bonding in this system emerge from an analysis of spin correlation matrix elements. We also analyze domain-averaged Fermi holes and values of the QTAIM-generalized Wiberg?Mayer index. It proves important to assess the significance of the various numerical results by means of direct comparison with analogous calculations for HCCH. We suggest that an enhanced weight for triplet spin-coupling modes, relative to HCCH, increases the difficulty of describing the electronic struct

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CC - Organická chemie

OECD FORD obor

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Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2015

Kód důvěrnosti údajů

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

Název periodika

Computational and Theoretical Chemistry

ISSN

2210-271X

e-ISSN

—

Svazek periodika

1053

Číslo periodika v rámci svazku

SI

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

6

Strana od-do

189-194

Kód UT WoS článku

000349591600022

EID výsledku v databázi Scopus

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