Stereographic projection path integral simulations of (HCl)n clusters (n=2-5): evidence of quantum induced melting in small hydrogen bonded networks.
We investigate the quantum thermodynamic properties of small (HCl)(n) clusters using stereographic projection path integral simulations. The HCl stretches are rigid, the orientations are mapped with stereographic projection coordinates, and we make use of the reweighted random series techniques to obtain cubic convergence with respect to the number of path coefficients. Path integral simulations are converged at and above 10 K for the pentamer and above 15 K for the dimer and the trimer. None of the systems display a melting feature in the classical limit. We find an evidence of quantum induced melting between 15 and 45 K.
Avilés
Michael W
MW
Department of Chemistry and Physics, Arcadia University, Glenside, Pennsylvania 19038-3295, USA.
McCandless
Michelle L
ML
Curotto
E
E