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Ab initio theoretical study of the electronic structure, stability and bonding of dialkali halide cations

✍ Scribed by A.B. Sannigrahi; P.K. Nandi; P.von R. Schleyer

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
542 KB
Volume
204
Category
Article
ISSN
0009-2614

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✦ Synopsis

The ground state electronic structures and dissociation energies ofthe dialkali halide cations MtM2X+ (M,, M, = Li, Na; X= F, Cl) have been calculated at the HF and post-HF (MPn) levels using a variety of basis sets. The calculated values are in good agreement with the corresponding experimental data. All the species are predicted to be linear with only one minimum in the corresponding potential energy surface. In the formation of mixed halides, the reaction between MT and M2X, where MI is lighter than M2, is more exothermic than the alternative reaction. A bonding analysis has been made on the basis of Mulliken and natural atomic charges and bond orders.

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