Path-integral molecular dynamics simulations for water anion clusters (HO) and (DO)

Takayanagi, Toshiyuki*; Yoshikawa, Takehiro*; Motegi, Haruki*; Shiga, Motoyuki   

Path-integral molecular dynamics simulations have been performed for water anion clusters,(HO) and (DO), on the basis of a semiempirical one-electron pseudopotential polarization model. Due to larger zero-point vibrational amplitudes for H atoms than that of D atoms, hydrogen-bond lengths in the (HO) cluster are slightly larger than those in (DO). The distribution of the vertical detachment energies for (HO) also show a broader feature than that for (DO). The present simulations thus demonstrate the importance of nuclear quantum effects in water anion clusters.