Abstract
The structures and energies of Li2C2 and Li 4C4 have been reexamined by DFT and MP2 methods using a variety of basis sets of 6-311+G(3df) and cc-pVXZ(X = T,Q,5). Two low-lying isomers are found as the local minima on the potential energy surfaces of Li4C4. The lowest energy structure is shown to be multiply bridged D2h form. A newly found quadruply bridged C i form is found to be a local minimum, lying in energy above D 2h form by 22 kJ/mol in the energy. Also the energetics of high-lying isomers such as tetralithiotetrahedrane isomers were evaluated and discussed.
Original language | English |
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Pages (from-to) | 484-491 |
Number of pages | 8 |
Journal | Chemical Physics Letters |
Volume | 411 |
Issue number | 4-6 |
DOIs | |
State | Published - 15 Aug 2005 |