Ab initio study on the structure and stability of hypervalent molecules: CLi_5, CLi_6 and related species

摘要

The geometrical structures of CLi_5, CLi_6 and related species were optimized using the HF, MP2 and DFT methods with the 6-31G~* basis set. We have calculated and discussed the stabilities of these perlithiated molecules towards possible dissociation reactions. Results show that the electron correlation effects on the dissociation and atomization energies are very important. Finally, reliable and reasonable dissociation and atomization energies are obtained. For CLi_6, the theoretical values is also in good agreement with Kudo's recent experimental value.