Publication
Title
Inhomogeneous electron liquid in the free-space building block $Li_{2}C_{2}$ plus its dimer and trimer
Author
Abstract
 Quantum-chemical calculations are first reported on the building block Li2C2. 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 (Li2C2)(2) is then examined by the Hartree-Fock plus second-order Moller-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.
Language
English
Source (journal)
Physics and chemistry of liquids. - London
Publication
London : 2012
ISSN
0031-9104
Volume/pages
50 :1 (2012) , p. 46-53
ISI
000302318900004
Full text (Publisher's DOI)
UAntwerpen
 Faculty/Department Research group Publication type Subject Affiliation Publications with a UAntwerp address