Why is the Bond Multiplicity in C2 so Elusive?
The result's identifiers
Result code in 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>
Result on the web
<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>
Alternative languages
Result language
angličtina
Original language name
Why is the Bond Multiplicity in C2 so Elusive?
Original language description
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
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CC - Organic chemistry
OECD FORD branch
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Result continuities
Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2015
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Computational and Theoretical Chemistry
ISSN
2210-271X
e-ISSN
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Volume of the periodical
1053
Issue of the periodical within the volume
SI
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
6
Pages from-to
189-194
UT code for WoS article
000349591600022
EID of the result in the Scopus database
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