Ab initio study of the stepwise hydration of NO+

Alberte Pullman*, Shoba Ranganathan

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

19 Citations (Scopus)


The structure of NO+-H2O is determined by ab initio calculations, in an extended polarized basis set supplemented by the dispersion energy, to be an angular adduct. The hydration energy of 21.92 kcal/mole compares well with the experimental value corrected for zero-point energy. The structure of the successive hydrates up to n = 4 are studied in an appropriate smaller basis and provide an explanation for the ease of formation of HNO2 and H3O+ in the atmosphere at the tetrahydrate level.

Original languageEnglish
Pages (from-to)107-111
Number of pages5
JournalChemical Physics Letters
Issue number2
Publication statusPublished - 25 May 1984
Externally publishedYes


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