Quantum simulations and ab initio electronic structure studies of (H 2O)2-

R. N. Barnett, Uzi Landman, S. Dhar, N. R. Kestner, Joshua Jortner, Abraham Nitzan

Research output: Contribution to journalArticlepeer-review

Abstract

The energetics of the negatively charged water aimer (H2O) 2-, is studied using quantum-simulation techniques and ab initio electronic structure calculations. Using the RWK2-M potentials for water and a pseudopotential for the interaction of an electron with a water molecule in the ground state, consisting of Coulomb, adiabatic polarization, exclusion, and exchange contributions, it was found via the quantum path-integral molecular dynamics and the coupled quantum-classical time-dependent self-consistent field methods that while the minimum energy of (H2O)2 - corresponds to a nuclear configuration similar to that found for the neutral (H2O)2 cluster, other nuclear configurations are also exhibited at finite temperature, characterized by a higher total molecular cluster dipole moment and a larger magnitude of the excess electron binding energy. Quantitative agreement is found between the results obtained by the quantum simulations, employing the excess electron-molecule pseudopotential, and those derived, for selected nuclear configurations, via ab initio calculations, employing the Gaussian 86 code with the basis set for the water molecules supplemented by a large diffuse set located at the midpoint of the two oxygens and in addition by a diffuse set for the excess electron.

Original languageEnglish
Pages (from-to)7797-7808
Number of pages12
JournalThe Journal of Chemical Physics
Volume91
Issue number12
DOIs
StatePublished - 1989

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