Volume 111, Issue 7, 15 August 1999
Index of content:
111(1999); http://dx.doi.org/10.1063/1.479657View Description Hide Description
The results of GAUSSIAN-2 calculations are presented for the total energies and zero-point energies of neutral and anionic and from which adiabatic electron affinities (EA) are determined for the ground-state neutral species. The calculations show that by 0.11 eV, and that deduced from collisional ionization experiments is probably too low by 0.4 eV.
111(1999); http://dx.doi.org/10.1063/1.479610View Description Hide Description
Random walks with nearest neighbors prohibited, of lengths N up to 1024 steps, are studied on the three-dimensional diamond lattice. This is a model to describe steric effects given by geometrical constraints on the conformation of macromolecules. Short walks are exactly enumerated, whereas longer walks are examined by Monte Carlo simulation. A crossover is revealed between two distinct behaviors of the mean values (end-to-end distance and gyration radius), which is due to a short-range influence of the imposed geometrical constraints. The shapes of random walks with nearest neighbors prohibited are also studied. The results are compared to those for self-avoiding random walks on the diamond lattice.