DOI: 10.1063/1.1576757. Structures, energetics, and spectra of electron–water clusters, e−–(H2O)2–6 and e−–HOD(D2O)1

Structures, energetics, and spectra of electron–water clusters, e−–(H2O)2–6 and e−–HOD(D2O)1–5

10.1063/1.1576757

Crossref journal-article

AIP Publishing

The Journal of Chemical Physics (317)

Abstract

Although various low-lying energy structures of electron–water clusters, e−–(H2O)2–6, have been reported, some of the global minimum energy structures (in particular, for the tetramer and pentamer) are still not clearly characterized yet. Therefore, using high-level ab initio calculations, we have investigated several new low-lying energy conformers in addition to previously reported ones. The lowest energy conformer for the pentamer is found to have a wedge-like structure which has never been studied before. Based on the experimental vertical electron-detachment energies and OH vibrational spectra of the electron–water clusters, we report the most probable structures and their nearly isoenergetic structures. The OH vibrational frequencies of e−(H2O)2–6 and e−HOD(D2O)1–5 are investigated, and are found to be in excellent agreement with the available experimental data. Their O–H stretch frequency shifts are classified in terms of the types of water molecules.

Bibliography

Lee, H. M., Lee, S., & Kim, K. S. (2003). Structures, energetics, and spectra of electronâwater clusters, eââ(H2O)2â6 and eââHOD(D2O)1â5. The Journal of Chemical Physics, 119(1), 187â194.

Authors 3

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

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Dates

Type	When
Created	22 years, 2 months ago (June 19, 2003, 6:21 p.m.)
Deposited	1 year, 6 months ago (Feb. 6, 2024, 5:41 a.m.)
Indexed	1 year, 1 month ago (July 8, 2024, 5:11 a.m.)
Issued	22 years, 1 month ago (July 1, 2003)
Published	22 years, 1 month ago (July 1, 2003)
Published Print	22 years, 1 month ago (July 1, 2003)

Funders 0

None

BibTeX

@article{Lee_2003, title={Structures, energetics, and spectra of electron–water clusters, e−–(H2O)2–6 and e−–HOD(D2O)1–5}, volume={119}, ISSN={1089-7690}, url={http://dx.doi.org/10.1063/1.1576757}, DOI={10.1063/1.1576757}, number={1}, journal={The Journal of Chemical Physics}, publisher={AIP Publishing}, author={Lee, Han Myoung and Lee, Sik and Kim, Kwang S.}, year={2003}, month=jul, pages={187–194} }

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