Molecular geometry optimization with a genetic algorithm

We present a method for reliably determining the lowest energy structure of an atomic cluster in an arbitrary model potential. The method is based on a genetic algorithm, which operates on a population of candidate structures to produce new candidates with lower energies. Our method dramatically outperforms simulated annealing, which we demonstrate by applying the genetic algorithm to a tight-binding model potential for carbon. With this potential, the algorithm efficiently finds fullerene cluster structures up to ${\rm C}_{60}$ starting from random atomic coordinates.Comment: 4 pages REVTeX 3.0 plus 3 postscript figures; to appear in Physical Review Letters. Additional information available under "genetic algorithms" at http://www.public.iastate.edu/~deaven

A Semi-Empirical Potential for Simulations of Transition Metal Clusters: Minima and Isomers of Ni\u3csub\u3en\u3c/sub\u3e (n=2-13) and their Hydrides

A potential energy surface (PES)for bare, mono and di-hydrogenated nickel clusters is constructed using the extended-Hϋckel approximation. The parameters are optimized and good agreement with theoretical and experimental results is obtained without including a posteriori coordination dependent terms. The global minimum and the first few low-lying isomers of several nickel clusters are investigated using a variety of minimization techniques. The difference in energy between isomers is much smaller than the Ni-Ni dissociation energy. Both geometric and optical isomers are found for many cluster sizes. In some cases symmetric nuclear configurations give rise to orbital degeneracies in the adiabatic surface which lead to distortions. The hydrogen atom is most frequently found on the surface. All isomers of NinH2 contain a dissociated hydrogen molecule. The results are in good agreement with quantitative and qualitative experimental findings on this system

Spectroscopy of 13B via the 13C(t,3He) reaction at 115 AMeV

Gamow-Teller and dipole transitions to final states in 13B were studied via the 13C(t,3He) reaction at Et = 115 AMeV. Besides the strong Gamow-Teller transition to the 13B ground state, a weaker Gamow-Teller transition to a state at 3.6 MeV was found. This state was assigned a spin-parity of 3/2- by comparison with shell-model calculations using the WBP and WBT interactions which were modified to allow for mixing between nhw and (n+2)hw configurations. This assignment agrees with a recent result from a lifetime measurement of excited states in 13B. The shell-model calculations also explained the relatively large spectroscopic strength measured for a low-lying 1/2+ state at 4.83 MeV in 13B. The cross sections for dipole transitions up to Ex(13B)= 20 MeV excited via the 13C(t,3He) reaction were also compared with the shell-model calculations. The theoretical cross sections exceeded the data by a factor of about 1.8, which might indicate that the dipole excitations are "quenched". Uncertainties in the reaction calculations complicate that interpretation.Comment: 11 pages, 6 figure

Laser-UV-microirradiation of interphase nuclei and posttreatment with caffeine: a new approach to establish the arrangement of interphase chromosomes

Laser UV microirradiation of Chinese hamster interphase cells combined with caffeine post-treatment produced different patterns of chromosome damage in mitosis following irradiation of a small area of the nucleus that may be classified in three categories: I) intact metaphase figures, II) chromosome damage confined to a small area of the metaphase spread, III) mitotic figures with damage on all chromosomes. Category III might be the consequence of a non-localized distortion of nuclear metabolism. By contrast, category II may reflect localized DNA damage induced by microirradiation, which could not be efficiently repaired due to the effect of caffeine. If this interpretation is right, in metaphase figures of category II chromosome damage should occur only at the irradiation site. The effect might then be used to investigate neighbourhood relationships of individual chromosomes in the interphase nucleus

The 150^{150}Nd(3^3He,tt) and 150^{150}Sm(tt,3^3He) reactions with applications to ββ\beta\beta decay of 150^{150}Nd

The $^{150}$Nd($^3$He,$t$) reaction at 140 MeV/u and $^{150}$Sm($t$,$^3$He) reaction at 115 MeV/u were measured, populating excited states in $^{150}$Pm. The transitions studied populate intermediate states of importance for the (neutrinoless) $\beta\beta$ decay of $^{150}$Nd to $^{150}$Sm. Monopole and dipole contributions to the measured excitation-energy spectra were extracted by using multipole decomposition analyses. The experimental results were compared with theoretical calculations obtained within the framework of Quasiparticle Random-Phase Approximation (QRPA), which is one of the main methods employed for estimating the half-life of the neutrinoless $\beta\beta$ decay ($0\nu\beta\beta$) of $^{150}$Nd. The present results thus provide useful information on the neutrino responses for evaluating the $0\nu\beta\beta$ and $2\nu\beta\beta$ matrix elements. The $2\nu\beta\beta$ matrix element calculated from the Gamow-Teller transitions through the lowest $1^{+}$ state in the intermediate nucleus is maximally about half of that deduced from the half-life measured in $2\nu\beta\beta$ direct counting experiments and at least several transitions through $1^{+}$ intermediate states in $^{150}$Pm are required to explain the $2\nu\beta\beta$ half-life. Because Gamow-Teller transitions in the $^{150}$Sm($t$,$^3$He) experiment are strongly Pauli-blocked, the extraction of Gamow-Teller strengths was complicated by the excitation of the $2\hbar\omega$, $\Delta L=0$, $\Delta S=1$ isovector spin-flip giant monopole resonance (IVSGMR). However, the near absence of Gamow-Teller transition strength made it possible to cleanly identify this resonance, and the strength observed is consistent with the full exhaustion of the non-energy-weighted sum rule for the IVSGMR.Comment: 18 pages, 13 figures, 2 table