Classical and quantum (Path Integral Monte Carlo) simulations are performed at several temperatures (i.e., 100, 200, and 300 K) on the ionic clusters Cl-(H2O)(n), n 1-6 to determine the importance of quantum effects on nuclear motion.
Revised: January 18, 2021 |
Published: September 1, 1995
Citation
Gai H., L.X. Dang, G.K. Schenter, and B.C. Garrett. 1995.Quantum Simulation of Aqueous Ionic Clusters.Journal of Physical Chemistry 99, no. 36:13303-13306.PNNL-SA-26283-S. doi:10.1021/j100036a001