Energy distributions as a function of the OO distance and of the H-bond angle (OHO). (a) Rigid AIMC . (b) MCCG simulation.
Bond length distributions between (a) OO, (b) OH, and (c) HH atoms. (d) Distribution for the OH intramolecular distances. Top right: global minimum structure ( and : donor and acceptor hydrogens, respectively).
Characteristic configurations with (a) small dipole and (b) with big dipole . Dipole moment distribution functions for the two rigid AIMC simulations [panels (c) and (d)], for our MCCG methodology [panel (e)] and for the AIMD [panel (f)].
Geometric properties of the water dimer. The subindex refers to the donor (acceptor) monomer in the hydrogen bond (see inset in Fig. 2). All distances are in (Å) and angles in (°).
Average dipole moments (in Debye).
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