DOI: 10.1063/1.1345511. Structures and spectra of iodide–water clusters I−(H2O)n=1

Structures and spectra of iodide–water clusters I−(H2O)n=1–6: An ab initio study

10.1063/1.1345511

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

To investigate the structures of I−(H2O)n=1–6, extensive ab initio calculations have been carried out. Owing to very flexible potential surfaces of the system (in particular for n=5 and 6), the lowest energy structures are characterized from various possible low-lying energy conformers. In contrast to some previously reported structures, we find a new lowest energy structure (followed by a few low-lying energy conformers) for n=5 and four nearly isoenergetic conformers for n=6. These conformers have surface and near-surface structures with the coordination number of 4. The present results provide the information of possible structures in recent profuse experiments of infrared spectra of I−(H2O)n=1–6 and charge transfer from the excited iodide ion to water molecules. Our predicted ionization potentials and OH stretching frequencies are in good agreement with the experimental data available, while only the cases of the OH frequencies for n=4 and the ionization potential for n=5 need consideration of conformational change by the temperature effect.

Bibliography

Lee, H. M., & Kim, K. S. (2001). Structures and spectra of iodideâwater clusters Iâ(H2O)n=1â6: An ab initio study. The Journal of Chemical Physics, 114(10), 4461â4471.

Authors 2

Han Myoung Lee (first)
Kwang S. Kim (additional)

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Dates

Type	When
Created	23 years, 1 month ago (July 26, 2002, 10:14 a.m.)
Deposited	1 year, 6 months ago (Feb. 10, 2024, 12:18 p.m.)
Indexed	1 year, 1 month ago (July 18, 2024, 1:16 p.m.)
Issued	24 years, 5 months ago (March 8, 2001)
Published	24 years, 5 months ago (March 8, 2001)
Published Print	24 years, 5 months ago (March 8, 2001)

Funders 0

None

BibTeX

@article{Lee_2001, title={Structures and spectra of iodide–water clusters I−(H2O)n=1–6: An ab initio study}, volume={114}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1345511}, DOI={10.1063/1.1345511}, number={10}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lee, Han Myoung and Kim, Kwang S.}, year={2001}, month=mar, pages={4461–4471} }

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