### 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 _{2}O)_{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 language | English |
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Pages (from-to) | 217-222 |

Number of pages | 6 |

Journal | Chemical Physics Letters |

Volume | 500 |

Issue number | 4-6 |

DOIs | |

Publication status | Published - Nov 19 2010 |

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### ASJC Scopus subject areas

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

### Cite this

*Chemical Physics Letters*,

*500*(4-6), 217-222. https://doi.org/10.1016/j.cplett.2010.10.015

**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.** / Czakó, G.; Kaledin, Alexey L.; Bowman, Joel M.

Research output: Contribution to journal › Article

*Chemical Physics Letters*, vol. 500, no. 4-6, pp. 217-222. https://doi.org/10.1016/j.cplett.2010.10.015

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TY - JOUR

T1 - 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

AU - Czakó, G.

AU - Kaledin, Alexey L.

AU - Bowman, Joel M.

PY - 2010/11/19

Y1 - 2010/11/19

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=78249241786&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=78249241786&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2010.10.015

DO - 10.1016/j.cplett.2010.10.015

M3 - Article

AN - SCOPUS:78249241786

VL - 500

SP - 217

EP - 222

JO - Chemical Physics Letters

JF - Chemical Physics Letters

SN - 0009-2614

IS - 4-6

ER -