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Inhomogeneous electron liquid in the free-space building block plus its dimer and trimer
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| Abstract |
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| 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. |
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English
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Physics and chemistry of liquids. - London | |
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London : 2012
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0031-9104
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50:1(2012), p. 46-53
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000302318900004
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