The Atomic to Molecular Transition in Galaxies. I: An Analytic Approximation for Photodissociation Fronts in Finite Clouds

In this series of papers we study the structure of the atomic to molecular transition in the giant atomic-molecular complexes that are the repositories of most molecular gas in galaxies, with the ultimate goal of attaining a better understanding of what determines galaxies' molecular content. Here we derive an approximate analytic solution for the structure of a photodissociation region (PDR) in a cloud of finite size that is bathed in an external dissociating radiation field. Our solution extends previous work, which with few exceptions has been restricted to a one-dimensional treatment of the radiation field. We show that our analytic results compare favorably to exact numerical calculations in the one-dimensional limit. However, our more general geometry provides a more realistic representation than a semi-infinite slab for atomic-molecular complexes exposed to the interstellar radiation field, particularly in environments such as low-metallicity dwarf galaxies where the curvature and finite size of the atomic envelope cannot be neglected. For clouds that are at least 20% molecular we obtain analytic expressions for the molecular fraction in terms of properties of the gas and radiation field that are accurate to tens of percent, while for clouds of lower molecular content we obtain upper limits. As a side benefit, our analysis helps clarify when self-shielding is the dominant process in H_2 formation, and under what circumstances shielding by dust makes a significant contribution.Comment: 19 pages, 11 figures, emulateapj style, accepted to ApJ. Discussion slightly changed from previous version, and some new analytic approximations added. Underlying results unchange

Gas-grain chemistry in cold interstellar cloud cores with a microscopic Monte Carlo approach to surface chemistry

AIM: We have recently developed a microscopic Monte Carlo approach to study surface chemistry on interstellar grains and the morphology of ice mantles. The method is designed to eliminate the problems inherent in the rate-equation formalism to surface chemistry. Here we report the first use of this method in a chemical model of cold interstellar cloud cores that includes both gas-phase and surface chemistry. The surface chemical network consists of a small number of diffusive reactions that can produce molecular oxygen, water, carbon dioxide, formaldehyde, methanol and assorted radicals. METHOD: The simulation is started by running a gas-phase model including accretion onto grains but no surface chemistry or evaporation. The starting surface consists of either flat or rough olivine. We introduce the surface chemistry of the three species H, O and CO in an iterative manner using our stochastic technique. Under the conditions of the simulation, only atomic hydrogen can evaporate to a significant extent. Although it has little effect on other gas-phase species, the evaporation of atomic hydrogen changes its gas-phase abundance, which in turn changes the flux of atomic hydrogen onto grains. The effect on the surface chemistry is treated until convergence occurs. We neglect all non-thermal desorptive processes. RESULTS: We determine the mantle abundances of assorted molecules as a function of time through 2x10^5 yr. Our method also allows determination of the abundance of each molecule in specific monolayers. The mantle results can be compared with observations of water, carbon dioxide, carbon monoxide, and methanol ices in the sources W33A and Elias 16. Other than a slight underproduction of mantle CO, our results are in very good agreement with observations.Comment: 13 pages, 7 figures, to be published in A. &

Wigner's Dynamical Transition State Theory in Phase Space: Classical and Quantum

A quantum version of transition state theory based on a quantum normal form (QNF) expansion about a saddle-centre-...-centre equilibrium point is presented. A general algorithm is provided which allows one to explictly compute QNF to any desired order. This leads to an efficient procedure to compute quantum reaction rates and the associated Gamov-Siegert resonances. In the classical limit the QNF reduces to the classical normal form which leads to the recently developed phase space realisation of Wigner's transition state theory. It is shown that the phase space structures that govern the classical reaction d ynamicsform a skeleton for the quantum scattering and resonance wavefunctions which can also be computed from the QNF. Several examples are worked out explicitly to illustrate the efficiency of the procedure presented.Comment: 132 pages, 31 figures, corrected version, Nonlinearity, 21 (2008) R1-R11

Multi--Pressure Polytropes as Models for the Structure and Stability of Molecular Clouds. I. Theory

Molecular clouds are supported by thermal pressure, magnetic pressure, and turbulent pressure. Each of these can be modeled with a polytropic equation of state, so that overall the total pressure is the sum of the individual components. We model the turbulent pressure as being due to a superposition of Alfven waves. The theory of polytropes is generalized to allow for the flow of entropy in response to a perturbation, as expected for the entropy associated with wave pressure. The equation of state of molecular clouds is "soft", so that the properties of the clouds are generally governed by the conditions at the surface. In general, the polytropes are not isentropic, and this permits large density and pressure drops to occur between the center and the edge of the polytropes, as is observed.Comment: Submitted to ApJ with 10 figure