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

Alberte Pullman, Heinz Sklenar, Shoba Ranganathan

Research output: Contribution to journalArticleResearchpeer-review

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.

LanguageEnglish
Pages346-350
Number of pages5
JournalChemical Physics Letters
Volume110
Issue number4
DOIs
Publication statusPublished - 5 Oct 1984
Externally publishedYes

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Complexation
Binding energy
Enthalpy
zero point energy
self consistent fields
binding energy
enthalpy
inclusions
perturbation
energy

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Pullman, Alberte ; Sklenar, Heinz ; Ranganathan, Shoba. / An ab initio study of the binding of N2 to Na+ and K+. In: Chemical Physics Letters. 1984 ; Vol. 110, No. 4. pp. 346-350.
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An ab initio study of the binding of N2 to Na+ and K+. / Pullman, Alberte; Sklenar, Heinz; Ranganathan, Shoba.

In: Chemical Physics Letters, Vol. 110, No. 4, 05.10.1984, p. 346-350.

Research output: Contribution to journalArticleResearchpeer-review

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