Structure and atomic labeling for the chloroacetic acid dimer.
Hydrogen bond distances as a function of time from the classical dynamics simulation.
First DPT event observed in the classical dynamics simulation.
Hydrogen bond distances r1 vs r3 by (a) classical dynamics and (b) path integral dynamics (based on the bead centroid positions).
Hydrogen bond distances as a function of time from the path integral dynamics simulation (based on the bead centroid positions).
Histograms of the O–H distances from classical (solid) and quantum dynamics (dotted, scaled by factor of 10).
Ground and transition state bond lengths (Å) and Cl–C–C–O(H) dihedral angles, (°), energy difference between structures lacking zero-point contribution, , and including ZPC, for varying fractional contents of Fock exchange, .
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