Several Levels of Theory for Description of Isotope Effects in Ozone: Symmetry Effect and Mass Effect

The essential components of theory for the description of isotope effects in recombination reaction that forms ozone are presented, including the introduction of three reaction pathways for symmetric and asymmetric isotopomers, a brief review of relevant experimental data for singly- and doubly substituted isotopologues, the definitions of ζ-effect and η-effect, and the introduction of isotopic enrichment δ. Two levels of theory are developed to elucidate the role of molecular symmetry, atomic masses, vibrational zero-point energies, and rotational excitations in the recombination process. The issue of symmetry is not trivial, since the important factors, such as 1/2 and 2, appear in seven different places in the formalism. It is demonstrated that if all these effects are taken into account properly, then no anomalous isotope effects emerge. At the next level of theory, a model is considered in which one scattering resonance (sitting right at the top of centrifugal barrier) is introduced per ro-vibrational channel. It is found that this approach is equivalent to statistical treatment with partition functions at the transition state. Accurate calculations using hyper-spherical coordinates show that no isotope effects come from difference in the number of states. In contrast, differences in vibrational and rotational energies lead to significant isotope effects. However, those effects appear to be local, found for the rather extreme values of rotational quantum numbers. They largely cancel when rate coefficients are computed for the thermal distribution of rotational excitations. Although large isotope effects (observed in experiments) are not reproduced here, this level of theory can be used as a foundation for more detailed computational treatment, with accurate information about resonance energies and lifetimes computed and included

Chemical evolution in spiral and irregular galaxies

A brief review of models of chemical evolution of the interstellar medium in our galaxy and other galaxies is presented. These models predict the time variation and radial dependence of chemical composition in the gas as function of the input parameters; initial mass function, stellar birth rate, chemical composition of mass lost by stars during their evolution (yields), and the existence of large scale mass flows, like infall from the halo, outflow to the intergalactic medium or radial flows within a galaxy. At present there is a considerable wealth of observational data on the composition of HII regions in spiral and irregular galaxies to constrain the models. Comparisons are made between theory and the observed physical conditions. In particular, studies of helium, carbon, nitrogen and oxygen abundances are reviewed. In many molecular clouds the information we have on the amount of H2 is derived from the observed CO column density, and a standard CO/H2 ratio derived for the solar neighborhood. Chemical evolution models and the observed variations in O/H and N/O values, point out the need to include these results in a CO/H2 relation that should be, at least, a function of the O/H ratio. This aspect is also discussed

A metaphorical history of DNA patents

The aim of this paper is to retrace the history of genetic patents, analyzing the metaphors used in the public debate, in patent offices, and in courtrooms. I have identified three frames with corresponding metaphor clusters: the first is the industrial frame, built around the idea that DNA is a chemical; the second is the informational frame, assembled around the concept of genetic information; last is the soul frame, based on the idea that DNA is or contains the essence of the individual

Hartree-Fock-Bogoliubov Model and Simulation of Attractive and Repulsive Bose-Einstein Condensates

We describe a model of dynamic Bose-Einstein condensates near a Feshbach resonance that is computationally feasible under assumptions of spherical or cylindrical symmetry. Simulations in spherical symmetry approximate the experimentally measured time to collapse of an unstably attractive condensate only when the molecular binding energy in the model is correct, demonstrating that the quantum fluctuations and atom-molecule pairing included in the model are the dominant mechanisms during collapse. Simulations of condensates with repulsive interactions find some quantitative disagreement, suggesting that pairing and quantum fluctuations are not the only significant factors for condensate loss or burst formation. Inclusion of three-body recombination was found to be inconsequential in all of our simulations, though we do not consider recent experiments [1] conducted at higher densities