Idioma:

Reexamination of the structures and energies of Li 2C 2 and Li 4C 4

Lee, Sang Yeon ; Boo, Bong Hyun ; Kang, Heun Kag ; Kang, Dongeun ; Judai, Ken ; Nishijo, Junichi ; Nishi, Nobuyuki

Chemical physics letters, 2005, Vol.411 (4), p.484-491 [Periódico revisado por pares]

Texto completo disponível

Citações Citado por

Título:
Reexamination of the structures and energies of Li 2C 2 and Li 4C 4
Autor: Lee, Sang Yeon ; Boo, Bong Hyun ; Kang, Heun Kag ; Kang, Dongeun ; Judai, Ken ; Nishijo, Junichi ; Nishi, Nobuyuki
É parte de: Chemical physics letters, 2005, Vol.411 (4), p.484-491
Descrição: The structures and energies of Li 2C 2 and Li 4C 4 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 Li 4C 4. The lowest energy structure is shown to be multiply bridged D 2h 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.
Editor: Elsevier B.V
Idioma: Inglês

Voltar para lista de resultados