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Infrared spectrum and structural assignment of the water trimer anion

Hammer, NI and Roscioli, JR and Johnson, MA and Myshakin, EM and Jordan, KD (2005) Infrared spectrum and structural assignment of the water trimer anion. Journal of Physical Chemistry A, 109 (50). 11526 - 11530. ISSN 1089-5639

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The bending vibrational spectrum of the perdeutero isotopomer of the water trimer anion has been measured and compared with spectra calculated using the MP2, CCSD, and Becke3LYP electronic structure methods. Due to its low electron binding energy (≈150 meV), only the OD bending region of the IR spectrum of (D 2O) 3- is accessible experimentally, with electron ejection dominating at higher photon energies. The calculated spectrum of the isomer having three water molecules arranged in a chain agrees best with the experimental spectrum. In the chain isomer, the excess electron is bound to the terminal water monomer with two dangling OH groups. This is consistent with the electron binding mechanism established previously for the (H 2O) n- (n = 2, 4-6) anions. © 2005 American Chemical Society.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Hammer, NI
Roscioli, JR
Johnson, MA
Myshakin, EM
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 22 December 2005
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 109
Number: 50
Page Range: 11526 - 11530
DOI or Unique Handle: 10.1021/jp053769c
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
PubMed ID: 16354044
Date Deposited: 29 Oct 2012 21:26
Last Modified: 22 Jun 2021 12:55


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