article · D-Scholarship@Pitt (University of Pittsburgh) · 2006

Parallel Tempering Monte Carlo Simulations of (H2O)6

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Abstract

We present a new model for characterizing the interactions of excess electrons with (H2O)n- clusters. This model combines a modified Thole-type water model with distributed point polarizable, denoted DPP, with quantum Drude oscillators for treating polarization and dispersion interactions between the excess electron and the water molecules. It is demonstrated by examining several small water clusters that this model closely reproduces the relative energies of different isomers of the anions as well as the electron binding energies from ab initio MP2 calculations. The Drude/DPP model is used to carry out parallel tempering Monte Carlo simulations of (H2O)6-.

Cite this paper

APA 7

Gardner, S. D. (2006). Parallel Tempering Monte Carlo Simulations of (H2O)6. D-Scholarship@Pitt (University of Pittsburgh).

MLA 9

Gardner, Suzanne Denise. “Parallel Tempering Monte Carlo Simulations of (H2O)6.” D-Scholarship@Pitt (University of Pittsburgh), 2006.

Chicago

Gardner, Suzanne Denise. 2006. “Parallel Tempering Monte Carlo Simulations of (H2O)6.” D-Scholarship@Pitt (University of Pittsburgh).

Harvard

Gardner, S.D. (2006) ‘Parallel Tempering Monte Carlo Simulations of (H2O)6’, D-Scholarship@Pitt (University of Pittsburgh).

BibTeX

@article{gardner2006parallel,
  title = {{Parallel Tempering Monte Carlo Simulations of (H2O)6}},
  author = {Gardner, Suzanne Denise},
  journal = {D-Scholarship@Pitt (University of Pittsburgh)},
  year = {2006}
}

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