화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.102, No.15, 2505-2508, 1998
Molecular dynamics in shape space and femtosecond vibrational spectroscopy of metal clusters
We introduce a method of molecular dynamics in shape space aimed at metal clusters. The ionic degrees of freedom are described via a dynamically deformable jellium with inertia parameters derived from an incompressible, irrotational flow. The shell correction method is used to calculate the electronic potential energy surface underlying the dynamics. Our finite-temperature simulations of Ag-14 and its ions, following the negative-to-neutral-to-positive scheme, demonstrate the potential of pump-and-probe ultrashort laser pulses as a spectroscopy of cluster shape vibrations.