Zero-point energy constrained quasiclassical, classical, and exact quantum simulations of isomerizations and radial distribution functions of the water trimer using an ab initio potential energy surface

G. Czakó, Alexey L. Kaledin, Joel M. Bowman

Research output: Contribution to journalArticle

27 Citations (Scopus)

Abstract

A recently suggested constrained quasiclassical trajectory (c-QCT) method for avoiding the zero-point leak in the water dimer [11] is applied to the water trimer, employing an ab initio full-dimensional potential energy surface. We demonstrate the failure of the standard/unconstrained QCT method for (H 2O)3 and show the utility of c-QCT dynamics. In addition, standard classical molecular dynamics and c-QCT dynamics are contrasted for the time-dependence of isomerizations between the multiple global and local minima as well as radial distribution functions are obtained at low temperature and at 300 K. Results from these calculations are compared with rigorous quantum path integral Monte Carlo calculations.

Original languageEnglish
Pages (from-to)217-222
Number of pages6
JournalChemical Physics Letters
Volume500
Issue number4-6
DOIs
Publication statusPublished - Nov 19 2010

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Potential energy surfaces
zero point energy
Isomerization
trimers
radial distribution
isomerization
Distribution functions
distribution functions
potential energy
Trajectories
trajectories
Water
water
simulation
Dimers
time dependence
Molecular dynamics
dimers
molecular dynamics
Temperature

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry
  • Physics and Astronomy(all)

Cite this

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AU - Kaledin, Alexey L.

AU - Bowman, Joel M.

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AB - A recently suggested constrained quasiclassical trajectory (c-QCT) method for avoiding the zero-point leak in the water dimer [11] is applied to the water trimer, employing an ab initio full-dimensional potential energy surface. We demonstrate the failure of the standard/unconstrained QCT method for (H 2O)3 and show the utility of c-QCT dynamics. In addition, standard classical molecular dynamics and c-QCT dynamics are contrasted for the time-dependence of isomerizations between the multiple global and local minima as well as radial distribution functions are obtained at low temperature and at 300 K. Results from these calculations are compared with rigorous quantum path integral Monte Carlo calculations.

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