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Benchmark calculations of the energies for binding excess electrons to water clusters

Voora, VK and Jordan, KD (2012) Benchmark calculations of the energies for binding excess electrons to water clusters. Journal of Chemical Theory and Computation, 8 (3). 893 - 900. ISSN 1549-9618

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Abstract

State-of-the-art ADC(2), EOM-EA-CCSD, and EOM-EA-CCSD(2) many-body methods are used to calculate the energies for binding an excess electron to selected water clusters up to (H2O)24in size. The systems chosen for study include several clusters for which the Hartree-Fock method either fails to bind the excess electron or binds it only very weakly. The three theoretical methods are found to give similar values of the electron binding energies. The reported electron binding energies are the most accurate to date for such systems, and these results should prove especially valuable as benchmarks for testing model potential approaches for describing the interactions of excess electrons with water clusters and bulk water. © 2012 American Chemical Society.


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Details

Item Type: Article
Status: Published
Creators/Authors:
CreatorsEmailPitt UsernameORCID
Voora, VK
Jordan, KDjordan@pitt.eduJORDAN
Date: 13 March 2012
Date Type: Publication
Journal or Publication Title: Journal of Chemical Theory and Computation
Volume: 8
Number: 3
Page Range: 893 - 900
DOI or Unique Handle: 10.1021/ct200925x
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1549-9618
Date Deposited: 30 Apr 2013 20:45
Last Modified: 05 Jan 2019 15:55
URI: http://d-scholarship.pitt.edu/id/eprint/18577

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