## PHYS 442 |

The quantum instanton (QI) model is a type of quantum transition state theory (QTST) that calculates the chemical reaction rate using the reactive flux correlation function and its low order derivatives at time zero. Some new and more efficient path-integral estimators for the latter quantities are presented here, which yield better variances (and therefore faster convergence properties) in a Monte Carlo calculation, and thus allows more computational benefits. Numerical tests are performed for a one-dimensional Eckart barrier and a model proton transfer reaction in a polar solvent. |

Poster Session
7:30 PM-10:00 PM, Wednesday, 13 September 2006 Moscone Center -- Hall D, Poster
Division of Physical Chemistry |