AB-INITIO STUDY ON THE STRUCTURE AND STABILITY OF HYPERVALENT MOLECULES - CLI5, CLI6 AND RELATED SPECIES

The geometrical structures of CLi5, CLi6 and related species were opti mized using the HF, MP2 and DFT methods with the 6-31G basis set. We have calculated and discussed the stabilities of these perlithiated mo lecules towards possible dissociation reactions. Results show that the electron correlation effects on the dissociation and atomization ener gies are very important. Finally, reliable and reasonable dissociation and atomization energies are obtained. For CLi6, the theoretical valu e is also in good agreement with Kudo's recent experimental value. (C) 1998 Elsevier Science B.V. All rights reserved.