Ab initio theoretical study of the electronic structure, stability and bonding of MXY− ions (M = H, Li, Na; X, Y= F, C1)

✍ Scribed by A.B. Sannigrahi; T. Kar; P.K. Nandi

• Publisher: Elsevier Science
• Year: 1992
• Tongue: English
• Weight: 510 KB
• Volume: 198
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(92)90050-w

✦ Synopsis

Equilibrium structural parameters and dissociation energies of the bihalide ions, MXY-(M = H, Li, Na; X, Y = F, C1) have been calculated at the HF and post-HF (MPn) levels using 6-31 + G* and 6-311 + G* basis sets. All the species are predicted to be linear, and the calculated quantities are in good agreement with the corresponding experimental data, where available. The nature of bonding in these species has been discussed on the basis of their atomic charges and two-and three-center bond indices. It has been observed that, with the exception of HCIf, none of the species strictly obeys the recently proposed bond index criteria of three-center four-electron bonding.