Solvated Electrons in Very Small Clusters of Polar Molecules: <span class="aps-inline-formula"><math xmlns="http://www.w3.org/1998/Math/MathML" display="inline"><mo>(</mo><mi>HF</mi><mrow><msubsup><mrow><mo>)</mo></mrow><mrow><mn>3</mn></mrow><mrow><mo>−</mo></mrow></msubsup></mrow></math></span>

M. Gutowski; C. S. Hall; L. Adamowicz; J. H. Hendricks; H. L. de Clercq; S. A. Lyapustina; J. M. Nilles; S.-J. Xu; K. H. Bowen, Jr

doi:10.1103/PhysRevLett.88.143001

Solvated Electrons in Very Small Clusters of Polar Molecules: $(HF)_{3}^{-}$

M. Gutowski, C. S. Hall, L. Adamowicz, J. H. Hendricks, H. L. de Clercq, S. A. Lyapustina, J. M. Nilles, S.-J. Xu, and K. H. Bowen, Jr.

Phys. Rev. Lett. 88, 143001 – Published 25 March 2002

Abstract

Photoelectron spectra of $(HF)_{3}^{-}$ reveal coexistence of two anionic isomers with vertical electron detachment energies (VDE) of 0.24 and 0.43 eV. The results of electronic-structure calculations, performed at the coupled cluster level of theory with single, double, and noniterative triple excitations, suggest that the two isomers observed experimentally are an open, zigzag, dipole-bound anion and an asymmetric solvated electron, in which the dipole-bound anion of $(HF)_{2}$ is solvated by one HF monomer at the side of the excess electron. The theoretical VDE of 0.21 and 0.44 eV, respectively, are in excellent agreement with the experimental data.

Received 12 December 2001

DOI:https://doi.org/10.1103/PhysRevLett.88.143001

Authors & Affiliations

M. Gutowski^1,2,*, C. S. Hall³, L. Adamowicz³, J. H. Hendricks⁴, H. L. de Clercq⁴, S. A. Lyapustina⁴, J. M. Nilles⁴, S.-J. Xu⁴, and K. H. Bowen, Jr.⁴

¹Environmental Molecular Sciences Laboratory, Theory, Modeling & Simulations, Pacific Northwest National Laboratory, Richland, Washington 99352
²Department of Chemistry, University of Gdańsk, ul. Sobieskiego 18, 80-952 Gdańsk, Poland
³Department of Chemistry, University of Arizona, Tucson, Arizona 85721
⁴Department of Chemistry, Johns Hopkins University, Baltimore, Maryland 21218