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Application of the diffusion monte carlo method to the binding of excess electrons to water cluster

Xu, J and Jordan, KD (2010) Application of the diffusion monte carlo method to the binding of excess electrons to water cluster. Journal of Physical Chemistry A, 114 (3). 1364 - 1366. ISSN 1089-5639

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The diffusion Monte Carlo (DMC) method is used to calculate the electron binding energies of two forms of (H2O)6-. It is found that the DMC method, when using either Hartree-Fock or density functional theory trial wave functions, gives electron binding energies in excellent agreement with the results of large basis set CCSD(T) calculations. This demonstrates that the DMC method will be a viable method for characterizing larger (H 2O)n- ions for which CCSD(T) calculations are not feasible. © 2010 American Chemical Society.


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Item Type: Article
Status: Published
CreatorsEmailPitt UsernameORCID
Xu, J
Jordan, KDjordan@pitt.eduJORDAN
Centers: Other Centers, Institutes, Offices, or Units > Center for Molecular and Materials Simulations
Date: 1 March 2010
Date Type: Publication
Journal or Publication Title: Journal of Physical Chemistry A
Volume: 114
Number: 3
Page Range: 1364 - 1366
DOI or Unique Handle: 10.1021/jp9066108
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Refereed: Yes
ISSN: 1089-5639
MeSH Headings: Binding Sites; Computer Simulation; Diffusion; Electrons; Models, Chemical; Monte Carlo Method; Water--chemistry
PubMed ID: 19788288
Date Deposited: 07 Nov 2012 19:20
Last Modified: 22 Jun 2021 10:55


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