DOI: 10.1063/1.446965. A theoretical study of the interaction of N2 with water molecules. (H2O)<i>n</i>:N2, <i>n</i>=1

A theoretical study of the interaction of N2 with water molecules. (H2O)n:N2, n=1–8.

10.1063/1.446965

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

A b initio molecular orbital calculations including correlation energy have been carried out on the interaction of a single H2O molecule with N2. The potential energy surface for H2O:N2 is found to have a minimum corresponding to a HOH ⋅⋅⋅ N2 structure with a weak (&lt;2 kcal mol−1) hydrogen bond. A second, less stable, configuration corresponding to a H2O ⋅⋅⋅ N2 structure with N2 bonded side on to the oxygen of H2O was found to be either a minimum or a saddle point in the potential energy surface depending on the level of calculation. The minimal STO-3G basis set was used to investigate the interaction of up to eight H2O molecules with N2. Two types of clusters, one containing only HOH ⋅⋅⋅ N2 interactions and the other containing both HOH ⋅⋅⋅N2 and H2O ⋅⋅⋅ N2 interactions, were investigated for [N2:(H2O)n, n=2–8].

Bibliography

Curtiss, L. A., & Eisgruber, C. L. (1984). A theoretical study of the interaction of N2 with water molecules. (H2O)n:N2, n=1â8. The Journal of Chemical Physics, 80(5), 2022â2028.

Authors 2

L. A. Curtiss (first)
C. L. Eisgruber (additional)

References 34 Referenced 22

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Dates

Type	When
Created	22 years, 5 months ago (Feb. 28, 2003, 12:18 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:54 p.m.)
Indexed	1 year, 2 months ago (May 28, 2024, 4:51 p.m.)
Issued	41 years, 5 months ago (March 1, 1984)
Published	41 years, 5 months ago (March 1, 1984)
Published Print	41 years, 5 months ago (March 1, 1984)

Funders 0

None

BibTeX

@article{Curtiss_1984, title={A theoretical study of the interaction of N2 with water molecules. (H2O)n:N2, n=1–8.}, volume={80}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.446965}, DOI={10.1063/1.446965}, number={5}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Curtiss, L. A. and Eisgruber, C. L.}, year={1984}, month=mar, pages={2022–2028} }

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