Inhomogeneous electron liquid in the free-space building block Li2C2 plus its dimer and trimer

Quantum-chemical calculations are first reported on the building block Li 2 C 2 . Two low-lying isomers are predicted, and hence the equilibrium ground-state geometry by the coupled cluster method (CCSD). The ground-state is non-linear, contrasting with the other planar isomer. The dimer (Li 2 C 2 )...

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Bibliographic Details
Published in:Physics and chemistry of liquids 2012-01, Vol.50 (1), p.46-53
Main Authors: Forte, G., Angilella, G.G.N., Pittalà, V., March, N. H., Pucci, R.
Format: Article
Language:English
Subjects:
Blocking
Chemical bonds
Dimers
inhomogeneous electron liquids
Isomers
Liquids
Lithium
quantum chemical calculations
Quantum chemistry
self-consistent-field methods
stability and fragmentation of clusters
Trimers
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Summary:Quantum-chemical calculations are first reported on the building block Li 2 C 2 . Two low-lying isomers are predicted, and hence the equilibrium ground-state geometry by the coupled cluster method (CCSD). The ground-state is non-linear, contrasting with the other planar isomer. The dimer (Li 2 C 2 ) 2 is then examined by the Hartree-Fock plus second-order Møller-Plesset (HF+MP2) method. The ground-state geometry is predicted to have C 4 on a linear chain. As to the trimer, the C 6 atoms are predicted at the same ab initio level to lie on a hexagon. But the Li atoms prefer each to bond to two C atoms, rather than reproduce the geometry of benzene. Finally, some contact is made with a recent density functional theory study of solid lithium carbide under pressure.
ISSN:0031-9104
1029-0451
DOI:10.1080/00319104.2010.544019