Delocalization of a hole in van der Waals clusters: Ionization potential of rare-gas and small Hg_n clusters

The size dependence of the ionization potential I_p(n) of van der Waals (vdW) bound clusters has been calculated by using a model Hamiltonian, which includes electron hopping, vdW interactions, and charge-dipole interactions. The charge-density and dipole-density distributions for both neutral and ionized n-atom clusters are determined self-consistently. The competition between the polarization energy of the neutral atoms surrounding a partially localized hole and the tendency toward hole delocalization in the ionized clusters is found to dominate the size dependence of I_p(n). To test our theory, we culculate I_p(Xe_n) and I_p(Kr_n) for n \le 300. Good quantitative agreement with experiment is obtained. The theory is also applied to calculate I_p(Hg_n). Comparison with experiments suggests that in Hg_n^+ clusters with n \le 20 the positive charge is mainly distributed within a trimer which is situated at the center of the cluster and which polarizes the n - 3 surrounding neutral atoms.

CD-Systems of Restarting Automata Governed by Explicit Enable and Disable Conditions

We introduce a new mode of operation for CD-systems of restarting automata by providing explicit enable and disable conditions in the form of regular constraints. We show that, for each CD-system M of restarting automata and each mode m of operation considered by Messerschmidt and Otto, there exists a CD-system M' of restarting automata of the same type as M that, working in the new mode ed, accepts the language that M accepts in mode m. Further, we prove that in mode ed, a locally deterministic CD-system of restarting automata of type RR(W)(W) can be simulated by a locally deterministic CD-system of restarting automata of the more restricted type R(W)(W). This is the first time that a non-monotone type of R-automaton without auxiliary symbols is shown to be as expressive as the corresponding type of RR-automaton.