Ab initio study of the stepwise hydration of NO+

Alberte Pullman, Shoba Ranganathan

Research output: Contribution to journalArticleResearchpeer-review

Abstract

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.

LanguageEnglish
Pages107-111
Number of pages5
JournalChemical Physics Letters
Volume107
Issue number2
DOIs
Publication statusPublished - 25 May 1984
Externally publishedYes

Fingerprint

Hydrates
Hydration
hydration
zero point energy
hydrates
adducts
atmospheres
energy

Cite this

Pullman, Alberte ; Ranganathan, Shoba. / Ab initio study of the stepwise hydration of NO+. In: Chemical Physics Letters. 1984 ; Vol. 107, No. 2. pp. 107-111.
@article{28bd6cb2294544e49050c943dc9d424a,
title = "Ab initio study of the stepwise hydration of NO+",
abstract = "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.",
author = "Alberte Pullman and Shoba Ranganathan",
year = "1984",
month = "5",
day = "25",
doi = "10.1016/0009-2614(84)85681-X",
language = "English",
volume = "107",
pages = "107--111",
journal = "Chemical Physics Letters",
issn = "0009-2614",
publisher = "Elsevier",
number = "2",

}

Ab initio study of the stepwise hydration of NO+. / Pullman, Alberte; Ranganathan, Shoba.

In: Chemical Physics Letters, Vol. 107, No. 2, 25.05.1984, p. 107-111.

Research output: Contribution to journalArticleResearchpeer-review

TY - JOUR

T1 - Ab initio study of the stepwise hydration of NO+

AU - Pullman, Alberte

AU - Ranganathan, Shoba

PY - 1984/5/25

Y1 - 1984/5/25

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=0038868333&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(84)85681-X

DO - 10.1016/0009-2614(84)85681-X

M3 - Article

VL - 107

SP - 107

EP - 111

JO - Chemical Physics Letters

T2 - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 2

ER -