DOI: 10.1063/1.446856. A b i n i t i o calculations on negatively charged water clusters

A b i n i t i o calculations on negatively charged water clusters

10.1063/1.446856

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Using a 4-31G basis set for water and a four term wave function for the trapped electron (two s and two p functions), the energy of clusters as large as (H2O)−n with n=8 are calculated. Large clusters (n&gt;7 or 8) might be thermally stable, but still appear to have higher energies than neutral clusters. The excitation energy of the excess electron increases rapidly as a function of cluster size. Most of the stability of the clusters is obtained with the second coordination layer. Convergence of the ‘‘heat of solution’’ energy is quite slow as a function of the number of waters; the increases are about 7 kcal/mol per water in the second coordination shell and about 1–2 kcal/mol for molecules in the third coordination shell. Sixfold coordination in the first coordination layer about the electron leads to a species slightly lower in energy than fourfold coordination. Spin density at the hydrogens in all cases is negative in these SCF calculations, contrary to the experimental results of Kevan in alkaline glasses.

Bibliography

Rao, B. K., & Kestner, N. R. (1984). A bâi n i t i o calculations on negatively charged water clusters. The Journal of Chemical Physics, 80(4), 1587â1592.

Authors 2

Bijan K. Rao (first)
Neil R. Kestner (additional)

References 50 Referenced 68

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Dates

Type	When
Created	22 years, 6 months ago (Feb. 28, 2003, 12:18 p.m.)
Deposited	1 year, 6 months ago (Feb. 9, 2024, 8:48 p.m.)
Indexed	1 year ago (Aug. 6, 2024, 6:31 a.m.)
Issued	41 years, 6 months ago (Feb. 15, 1984)
Published	41 years, 6 months ago (Feb. 15, 1984)
Published Print	41 years, 6 months ago (Feb. 15, 1984)

Funders 0

None

BibTeX

@article{Rao_1984, title={A b i n i t i o calculations on negatively charged water clusters}, volume={80}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.446856}, DOI={10.1063/1.446856}, number={4}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Rao, Bijan K. and Kestner, Neil R.}, year={1984}, month=feb, pages={1587–1592} }

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