Physics Commons^™

Path integral Monte Carlo techniques are used to study Na3+ and Na3 at finite temperatures. In accord with previous classical trajectory calculations, we find that vibrational motion significantly distorts the clusters from the previously predicted zero temperature geometries, due to the flat Born-Oppenheimer potential energy surface. More importantly, these distorted clusters show significant localized electronic bonding, in contrast to the delocalized bonding found in previous studies of the zero temperature structures.