An ab initio study of the binding of N2 to Na+ and K+

Alberte Pullman*, Heinz Sklenar, Shoba Ranganathan

*Corresponding author for this work

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The binding energies of N2 to Na+ and K+ are computed, using the SCF supermolecule approach with extended basis sets together with the counterpoise correction computed in two extreme ways, and supplemented by a perturbation calculation of the dispersion energy. Inclusion of the calculated zero-point energy and the additional correction due to the variation of the correlation in N2 upon complexation leads to an Na+-N2 binding of -7.9 to -8.1 kcal/mole (compared to a measured enthalpy of -8 ± 0.5) and to a corresponding theoretical value computed for K+-N2 of -4.6 to -4.8 kcal/mole.

Original languageEnglish
Pages (from-to)346-350
Number of pages5
JournalChemical Physics Letters
Volume110
Issue number4
DOIs
Publication statusPublished - 5 Oct 1984
Externally publishedYes

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